4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine

C54H60N10O6 — CID 161388576

IUPAC4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine
SMILESN#COC1CCC(C2CCC(N=C=O)CC2)CC1.N#COc1ccc(-c2ccc(N=C=O)cc2)cc1.NCCCCCN.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C=Nc1cccc(N=C=O)c1
InChIInChI=1S/C14H20N2O2.C14H8N2O2.C13H14N2.C8H4N2O2.C5H14N2/c2*15-9-18-14-7-3-12(4-8-14)11-1-5-13(6-2-11)16-10-17;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;11-5-9-7-2-1-3-8(4-7)10-6-12;6-4-2-1-3-5-7/h11-14H,1-8H2;1-8H;1-8H,9,14-15H2;1-4H;1-7H2
InChIKeyVSRCZIQTLJQLGN-UHFFFAOYSA-N
MW945.14 g/mol
LogP10.26
Rot. Bonds14

About 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine

4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine (PubChem CID 161388576) has the molecular formula C54H60N10O6 and a molecular weight of 945.14 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine
PubChem CID161388576
Molecular FormulaC54H60N10O6
Molecular Weight945.14 g/mol
Exact Mass944.47
IUPAC Name4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine
SMILESN#COC1CCC(C2CCC(N=C=O)CC2)CC1.N#COc1ccc(-c2ccc(N=C=O)cc2)cc1.NCCCCCN.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C=Nc1cccc(N=C=O)c1
InChIInChI=1S/C14H20N2O2.C14H8N2O2.C13H14N2.C8H4N2O2.C5H14N2/c2*15-9-18-14-7-3-12(4-8-14)11-1-5-13(6-2-11)16-10-17;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;11-5-9-7-2-1-3-8(4-7)10-6-12;6-4-2-1-3-5-7/h11-14H,1-8H2;1-8H;1-8H,9,14-15H2;1-4H;1-7H2
InChIKeyVSRCZIQTLJQLGN-UHFFFAOYSA-N
XLogP10.26
TPSA287.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.14
LogP ≤ 510.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine (CID 161388576) is 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine is N#COC1CCC(C2CCC(N=C=O)CC2)CC1.N#COc1ccc(-c2ccc(N=C=O)cc2)cc1.NCCCCCN.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C=Nc1cccc(N=C=O)c1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine?
The InChIKey is VSRCZIQTLJQLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C14H8N2O2.C13H14N2.C8H4N2O2.C5H14N2/c2*15-9-18-14-7-3-12(4-8-14)11-1-5-13(6-2-11)16-10-17;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;11-5-9-7-2-1-3-8(4-7)10-6-12;6-4-2-1-3-5-7/h11-14H,1-8H2;1-8H;1-8H,9,14-15H2;1-4H;1-7H2.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine?
4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine has a molecular weight of 945.14 g/mol, XLogP of 10.26, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine is sourced from PubChem (CID 161388576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).