1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine

C71H92N8 — CID 160998054

IUPAC1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1.CC(C)Nc1ccc(Nc2ccccc2)cc1.CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1
InChIInChI=1S/C20H28N2.C18H22N2.C18H24N2.C15H18N2/c1-3-4-5-7-10-17(2)21-19-13-15-20(16-14-19)22-18-11-8-6-9-12-18;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16;1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h6,8-9,11-17,21-22H,3-5,7,10H2,1-2H3;1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2;4-12,14-15,19-20H,13H2,1-3H3;3-12,16-17H,1-2H3
InChIKeyTVMVHBGVTZJLLJ-UHFFFAOYSA-N
MW1057.57 g/mol
LogP20.90
Rot. Bonds23

About 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine

1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 160998054) has the molecular formula C71H92N8 and a molecular weight of 1057.57 g/mol. Its IUPAC name is 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
PubChem CID160998054
Molecular FormulaC71H92N8
Molecular Weight1057.57 g/mol
Exact Mass1056.74
IUPAC Name1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1.CC(C)Nc1ccc(Nc2ccccc2)cc1.CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1
InChIInChI=1S/C20H28N2.C18H22N2.C18H24N2.C15H18N2/c1-3-4-5-7-10-17(2)21-19-13-15-20(16-14-19)22-18-11-8-6-9-12-18;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16;1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h6,8-9,11-17,21-22H,3-5,7,10H2,1-2H3;1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2;4-12,14-15,19-20H,13H2,1-3H3;3-12,16-17H,1-2H3
InChIKeyTVMVHBGVTZJLLJ-UHFFFAOYSA-N
XLogP20.90
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.57
LogP ≤ 520.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine with MolForge

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Related Compounds

4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
CID 158324844
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
2-(8-methylnonan-2-yl)-1-N-(4-methylpentan-2-yl)-4-N-phenylbenzene-1,4-diamine
CID 142760344
N-octan-2-ylcyclohexanamine
CID 13244945
N-nonan-2-ylcyclohexanamine
CID 43129679
N-tridecan-6-ylaniline
CID 151143089
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
6-bromo-N-nonan-2-ylpyridin-3-amine
CID 114051593
N-heptan-2-ylcycloheptanamine
CID 43082272
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine (CID 160998054) is 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine is CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1.CC(C)Nc1ccc(Nc2ccccc2)cc1.CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1.
What is the InChIKey of 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is TVMVHBGVTZJLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2.C18H22N2.C18H24N2.C15H18N2/c1-3-4-5-7-10-17(2)21-19-13-15-20(16-14-19)22-18-11-8-6-9-12-18;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16;1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h6,8-9,11-17,21-22H,3-5,7,10H2,1-2H3;1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2;4-12,14-15,19-20H,13H2,1-3H3;3-12,16-17H,1-2H3.
What are the key properties of 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 1057.57 g/mol, XLogP of 20.90, 23 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 160998054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).