3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine

C106H120F12N8O6 — CID 159771195

IUPAC3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine
SMILESCCCCOc1cc(OCCN)cc(-c2cc(-c3cc(OCCN)cc(OCCCN)c3)cc(C(F)(F)F)c2)c1.CCCCc1cccc(-c2cc(-c3cccc(CCCN)c3)cc(C(F)(F)F)c2)c1.NCCCOc1cc(OCCCN)c(-c2cccc(C(F)(F)F)c2)cc1-c1cccc(C(F)(F)F)c1.NCCCc1cccc(-c2cccc(-c3cccc(CCCN)c3)c2)c1
InChIInChI=1S/C30H38F3N3O4.C26H26F6N2O2.C26H28F3N.C24H28N2/c1-2-3-8-37-26-15-23(17-28(19-26)39-10-6-35)21-12-22(14-25(13-21)30(31,32)33)24-16-27(38-9-4-5-34)20-29(18-24)40-11-7-36;27-25(28,29)19-7-1-5-17(13-19)21-15-22(18-6-2-8-20(14-18)26(30,31)32)24(36-12-4-10-34)16-23(21)35-11-3-9-33;1-2-3-7-19-8-4-11-21(14-19)23-16-24(18-25(17-23)26(27,28)29)22-12-5-9-20(15-22)10-6-13-30;25-14-4-8-19-6-1-10-21(16-19)23-12-3-13-24(18-23)22-11-2-7-20(17-22)9-5-15-26/h12-20H,2-11,34-36H2,1H3;1-2,5-8,13-16H,3-4,9-12,33-34H2;4-5,8-9,11-12,14-18H,2-3,6-7,10,13,30H2,1H3;1-3,6-7,10-13,16-18H,4-5,8-9,14-15,25-26H2
InChIKeyNGDCLGKLYPWBJR-UHFFFAOYSA-N
MW1830.15 g/mol
LogP24.21
Rot. Bonds42

About 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine

3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine (PubChem CID 159771195) has the molecular formula C106H120F12N8O6 and a molecular weight of 1830.15 g/mol. Its IUPAC name is 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine
PubChem CID159771195
Molecular FormulaC106H120F12N8O6
Molecular Weight1830.15 g/mol
Exact Mass1828.91
IUPAC Name3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine
SMILESCCCCOc1cc(OCCN)cc(-c2cc(-c3cc(OCCN)cc(OCCCN)c3)cc(C(F)(F)F)c2)c1.CCCCc1cccc(-c2cc(-c3cccc(CCCN)c3)cc(C(F)(F)F)c2)c1.NCCCOc1cc(OCCCN)c(-c2cccc(C(F)(F)F)c2)cc1-c1cccc(C(F)(F)F)c1.NCCCc1cccc(-c2cccc(-c3cccc(CCCN)c3)c2)c1
InChIInChI=1S/C30H38F3N3O4.C26H26F6N2O2.C26H28F3N.C24H28N2/c1-2-3-8-37-26-15-23(17-28(19-26)39-10-6-35)21-12-22(14-25(13-21)30(31,32)33)24-16-27(38-9-4-5-34)20-29(18-24)40-11-7-36;27-25(28,29)19-7-1-5-17(13-19)21-15-22(18-6-2-8-20(14-18)26(30,31)32)24(36-12-4-10-34)16-23(21)35-11-3-9-33;1-2-3-7-19-8-4-11-21(14-19)23-16-24(18-25(17-23)26(27,28)29)22-12-5-9-20(15-22)10-6-13-30;25-14-4-8-19-6-1-10-21(16-19)23-12-3-13-24(18-23)22-11-2-7-20(17-22)9-5-15-26/h12-20H,2-11,34-36H2,1H3;1-2,5-8,13-16H,3-4,9-12,33-34H2;4-5,8-9,11-12,14-18H,2-3,6-7,10,13,30H2,1H3;1-3,6-7,10-13,16-18H,4-5,8-9,14-15,25-26H2
InChIKeyNGDCLGKLYPWBJR-UHFFFAOYSA-N
XLogP24.21
TPSA263.54 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.15
LogP ≤ 524.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine (CID 159771195) is 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine is CCCCOc1cc(OCCN)cc(-c2cc(-c3cc(OCCN)cc(OCCCN)c3)cc(C(F)(F)F)c2)c1.CCCCc1cccc(-c2cc(-c3cccc(CCCN)c3)cc(C(F)(F)F)c2)c1.NCCCOc1cc(OCCCN)c(-c2cccc(C(F)(F)F)c2)cc1-c1cccc(C(F)(F)F)c1.NCCCc1cccc(-c2cccc(-c3cccc(CCCN)c3)c2)c1.
What is the InChIKey of 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine?
The InChIKey is NGDCLGKLYPWBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O4.C26H26F6N2O2.C26H28F3N.C24H28N2/c1-2-3-8-37-26-15-23(17-28(19-26)39-10-6-35)21-12-22(14-25(13-21)30(31,32)33)24-16-27(38-9-4-5-34)20-29(18-24)40-11-7-36;27-25(28,29)19-7-1-5-17(13-19)21-15-22(18-6-2-8-20(14-18)26(30,31)32)24(36-12-4-10-34)16-23(21)35-11-3-9-33;1-2-3-7-19-8-4-11-21(14-19)23-16-24(18-25(17-23)26(27,28)29)22-12-5-9-20(15-22)10-6-13-30;25-14-4-8-19-6-1-10-21(16-19)23-12-3-13-24(18-23)22-11-2-7-20(17-22)9-5-15-26/h12-20H,2-11,34-36H2,1H3;1-2,5-8,13-16H,3-4,9-12,33-34H2;4-5,8-9,11-12,14-18H,2-3,6-7,10,13,30H2,1H3;1-3,6-7,10-13,16-18H,4-5,8-9,14-15,25-26H2.
What are the key properties of 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine?
3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine has a molecular weight of 1830.15 g/mol, XLogP of 24.21, 42 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethoxy)-5-[3-[3-(2-aminoethoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[5-(3-aminopropoxy)-2,4-bis[3-(trifluoromethyl)phenyl]phenoxy]propan-1-amine;3-[3-[3-[3-(3-aminopropyl)phenyl]phenyl]phenyl]propan-1-amine;3-[3-[3-(3-butylphenyl)-5-(trifluoromethyl)phenyl]phenyl]propan-1-amine is sourced from PubChem (CID 159771195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).