2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline

C33H50N2 — CID 139879951

IUPAC2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline
SMILESCCCCCCCCC1CCC(C2CCC(c3cccc(Cc4ccc(N)cc4)c3N)CC2)CC1
InChIInChI=1S/C33H50N2/c1-2-3-4-5-6-7-9-25-12-16-27(17-13-25)28-18-20-29(21-19-28)32-11-8-10-30(33(32)35)24-26-14-22-31(34)23-15-26/h8,10-11,14-15,22-23,25,27-29H,2-7,9,12-13,16-21,24,34-35H2,1H3
InChIKeyRJLCCKAHPNIGQT-UHFFFAOYSA-N
MW474.78 g/mol
LogP9.27
Rot. Bonds11

About 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline

2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline (PubChem CID 139879951) has the molecular formula C33H50N2 and a molecular weight of 474.78 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline
PubChem CID139879951
Molecular FormulaC33H50N2
Molecular Weight474.78 g/mol
Exact Mass474.40
IUPAC Name2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline
SMILESCCCCCCCCC1CCC(C2CCC(c3cccc(Cc4ccc(N)cc4)c3N)CC2)CC1
InChIInChI=1S/C33H50N2/c1-2-3-4-5-6-7-9-25-12-16-27(17-13-25)28-18-20-29(21-19-28)32-11-8-10-30(33(32)35)24-26-14-22-31(34)23-15-26/h8,10-11,14-15,22-23,25,27-29H,2-7,9,12-13,16-21,24,34-35H2,1H3
InChIKeyRJLCCKAHPNIGQT-UHFFFAOYSA-N
XLogP9.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506
1-chloro-2-[4-(4-tetradecylcyclohexyl)cyclohexyl]benzene
CID 139911130
2-butyl-6-cyclobutylaniline
CID 172550525
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
3-(4-heptylcyclohexyl)-6-phenoxybenzene-1,2-diamine
CID 91306979
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
4-[[4-(4-butylcyclohexyl)-1,3-thiazol-2-yl]methyl]aniline
CID 83526081

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline?
The IUPAC name of 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline (CID 139879951) is 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline is CCCCCCCCC1CCC(C2CCC(c3cccc(Cc4ccc(N)cc4)c3N)CC2)CC1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline?
The InChIKey is RJLCCKAHPNIGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2/c1-2-3-4-5-6-7-9-25-12-16-27(17-13-25)28-18-20-29(21-19-28)32-11-8-10-30(33(32)35)24-26-14-22-31(34)23-15-26/h8,10-11,14-15,22-23,25,27-29H,2-7,9,12-13,16-21,24,34-35H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline?
2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline has a molecular weight of 474.78 g/mol, XLogP of 9.27, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline is sourced from PubChem (CID 139879951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).