N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine

C128H217F12N18O20S8-7 — CID 159350755

IUPACN'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine
SMILESCC(C)S(=O)(=O)NCCCCCNc1ccccc1F.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1ccc(NCCCCCN)cc1.C[C@@H]1CN(c2ccc(NCCCCCN)cc2F)C[C@H](C)O1.Cc1cc(NCCCCCN)ccc1N1C[C@@H](C)O[C@@H](C)C1.NCCCCCNc1c(F)cc(F)cc1F.NCCCCCNc1ccc(OC(F)(F)F)cc1.NCCCCCNc1cccc(F)c1.NCCCCCNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H31N3O.C17H28FN3O.C14H23FN2O2S.C12H17F3N2O.C12H17F3N2.C12H20N2O.C11H15F3N2.C11H17FN2.7C3H8O2S/c1-14-11-17(20-10-6-4-5-9-19)7-8-18(14)21-12-15(2)22-16(3)13-21;1-13-11-21(12-14(2)22-13)17-7-6-15(10-16(17)18)20-9-5-3-4-8-19;1-12(2)20(18,19)17-11-7-3-6-10-16-14-9-5-4-8-13(14)15;13-12(14,15)18-11-6-4-10(5-7-11)17-9-3-1-2-8-16;13-12(14,15)10-6-2-3-7-11(10)17-9-5-1-4-8-16;1-15-12-7-5-11(6-8-12)14-10-4-2-3-9-13;12-8-6-9(13)11(10(14)7-8)16-5-3-1-2-4-15;12-10-5-4-6-11(9-10)14-8-3-1-2-7-13;7*1-3(2)6(4)5/h7-8,11,15-16,20H,4-6,9-10,12-13,19H2,1-3H3;6-7,10,13-14,20H,3-5,8-9,11-12,19H2,1-2H3;4-5,8-9,12,16-17H,3,6-7,10-11H2,1-2H3;4-7,17H,1-3,8-9,16H2;2-3,6-7,17H,1,4-5,8-9,16H2;5-8,14H,2-4,9-10,13H2,1H3;6-7,16H,1-5,15H2;4-6,9,14H,1-3,7-8,13H2;7*3H,1-2H3,(H,4,5)/p-7/t15-,16+;13-,14+;;;;;;;;;;;;;
InChIKeyNOVSKKPKICWDON-WPPMBNMESA-G
MW2812.76 g/mol
LogP24.40
Rot. Bonds62

About N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine

N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine (PubChem CID 159350755) has the molecular formula C128H217F12N18O20S8-7 and a molecular weight of 2812.76 g/mol. Its IUPAC name is N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine
PubChem CID159350755
Molecular FormulaC128H217F12N18O20S8-7
Molecular Weight2812.76 g/mol
Exact Mass2810.41
IUPAC NameN'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine
SMILESCC(C)S(=O)(=O)NCCCCCNc1ccccc1F.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1ccc(NCCCCCN)cc1.C[C@@H]1CN(c2ccc(NCCCCCN)cc2F)C[C@H](C)O1.Cc1cc(NCCCCCN)ccc1N1C[C@@H](C)O[C@@H](C)C1.NCCCCCNc1c(F)cc(F)cc1F.NCCCCCNc1ccc(OC(F)(F)F)cc1.NCCCCCNc1cccc(F)c1.NCCCCCNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H31N3O.C17H28FN3O.C14H23FN2O2S.C12H17F3N2O.C12H17F3N2.C12H20N2O.C11H15F3N2.C11H17FN2.7C3H8O2S/c1-14-11-17(20-10-6-4-5-9-19)7-8-18(14)21-12-15(2)22-16(3)13-21;1-13-11-21(12-14(2)22-13)17-7-6-15(10-16(17)18)20-9-5-3-4-8-19;1-12(2)20(18,19)17-11-7-3-6-10-16-14-9-5-4-8-13(14)15;13-12(14,15)18-11-6-4-10(5-7-11)17-9-3-1-2-8-16;13-12(14,15)10-6-2-3-7-11(10)17-9-5-1-4-8-16;1-15-12-7-5-11(6-8-12)14-10-4-2-3-9-13;12-8-6-9(13)11(10(14)7-8)16-5-3-1-2-4-15;12-10-5-4-6-11(9-10)14-8-3-1-2-7-13;7*1-3(2)6(4)5/h7-8,11,15-16,20H,4-6,9-10,12-13,19H2,1-3H3;6-7,10,13-14,20H,3-5,8-9,11-12,19H2,1-2H3;4-5,8-9,12,16-17H,3,6-7,10-11H2,1-2H3;4-7,17H,1-3,8-9,16H2;2-3,6-7,17H,1,4-5,8-9,16H2;5-8,14H,2-4,9-10,13H2,1H3;6-7,16H,1-5,15H2;4-6,9,14H,1-3,7-8,13H2;7*3H,1-2H3,(H,4,5)/p-7/t15-,16+;13-,14+;;;;;;;;;;;;;
InChIKeyNOVSKKPKICWDON-WPPMBNMESA-G
XLogP24.40
TPSA648.86 Ų
H-Bond Donors16
H-Bond Acceptors37
Rotatable Bonds62
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002812.76
LogP ≤ 524.40
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine?
The IUPAC name of N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine (CID 159350755) is N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine.
What is the SMILES notation for N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine?
The canonical SMILES for N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine is CC(C)S(=O)(=O)NCCCCCNc1ccccc1F.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1ccc(NCCCCCN)cc1.C[C@@H]1CN(c2ccc(NCCCCCN)cc2F)C[C@H](C)O1.Cc1cc(NCCCCCN)ccc1N1C[C@@H](C)O[C@@H](C)C1.NCCCCCNc1c(F)cc(F)cc1F.NCCCCCNc1ccc(OC(F)(F)F)cc1.NCCCCCNc1cccc(F)c1.NCCCCCNc1ccccc1C(F)(F)F.
What is the InChIKey of N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine?
The InChIKey is NOVSKKPKICWDON-WPPMBNMESA-G. The full InChI is InChI=1S/C18H31N3O.C17H28FN3O.C14H23FN2O2S.C12H17F3N2O.C12H17F3N2.C12H20N2O.C11H15F3N2.C11H17FN2.7C3H8O2S/c1-14-11-17(20-10-6-4-5-9-19)7-8-18(14)21-12-15(2)22-16(3)13-21;1-13-11-21(12-14(2)22-13)17-7-6-15(10-16(17)18)20-9-5-3-4-8-19;1-12(2)20(18,19)17-11-7-3-6-10-16-14-9-5-4-8-13(14)15;13-12(14,15)18-11-6-4-10(5-7-11)17-9-3-1-2-8-16;13-12(14,15)10-6-2-3-7-11(10)17-9-5-1-4-8-16;1-15-12-7-5-11(6-8-12)14-10-4-2-3-9-13;12-8-6-9(13)11(10(14)7-8)16-5-3-1-2-4-15;12-10-5-4-6-11(9-10)14-8-3-1-2-7-13;7*1-3(2)6(4)5/h7-8,11,15-16,20H,4-6,9-10,12-13,19H2,1-3H3;6-7,10,13-14,20H,3-5,8-9,11-12,19H2,1-2H3;4-5,8-9,12,16-17H,3,6-7,10-11H2,1-2H3;4-7,17H,1-3,8-9,16H2;2-3,6-7,17H,1,4-5,8-9,16H2;5-8,14H,2-4,9-10,13H2,1H3;6-7,16H,1-5,15H2;4-6,9,14H,1-3,7-8,13H2;7*3H,1-2H3,(H,4,5)/p-7/t15-,16+;13-,14+;;;;;;;;;;;;;.
What are the key properties of N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine?
N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine has a molecular weight of 2812.76 g/mol, XLogP of 24.40, 62 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pentane-1,5-diamine;N'-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]pentane-1,5-diamine;N-[5-(2-fluoroanilino)pentyl]propane-2-sulfonamide;N'-(3-fluorophenyl)pentane-1,5-diamine;N'-(4-methoxyphenyl)pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-[4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;N'-[2-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(2,4,6-trifluorophenyl)pentane-1,5-diamine is sourced from PubChem (CID 159350755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).