4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline

C31H46N2 — CID 22316010

IUPAC4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
SMILESCCCCCCC1CCC(CC2CCC(c3ccc(N)cc3)(c3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C31H46N2/c1-2-3-4-5-6-24-7-9-25(10-8-24)23-26-19-21-31(22-20-26,27-11-15-29(32)16-12-27)28-13-17-30(33)18-14-28/h11-18,24-26H,2-10,19-23,32-33H2,1H3
InChIKeyMYKWDXBASVLALF-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.49
Rot. Bonds9

About 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline

4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline (PubChem CID 22316010) has the molecular formula C31H46N2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
PubChem CID22316010
Molecular FormulaC31H46N2
Molecular Weight446.72 g/mol
Exact Mass446.37
IUPAC Name4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
SMILESCCCCCCC1CCC(CC2CCC(c3ccc(N)cc3)(c3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C31H46N2/c1-2-3-4-5-6-24-7-9-25(10-8-24)23-26-19-21-31(22-20-26,27-11-15-29(32)16-12-27)28-13-17-30(33)18-14-28/h11-18,24-26H,2-10,19-23,32-33H2,1H3
InChIKeyMYKWDXBASVLALF-UHFFFAOYSA-N
XLogP8.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', '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-[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
4-[1-[4-[1-[4-[1-(4-aminophenyl)hexyl]phenyl]-4-decylcyclohexyl]phenyl]hexyl]aniline
CID 22920527
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
CID 22920819
4-[1-[4-[1-[4-[1-(4-aminophenyl)heptyl]phenyl]-4-hexylcyclohexyl]phenyl]heptyl]aniline
CID 18976734
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline
CID 22316038
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
CID 22919613
4-[1-(4-aminophenyl)-4-(cyclohexylmethyl)cyclohexyl]aniline
CID 22315929
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline
CID 22920998
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920607

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline?
The IUPAC name of 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline (CID 22316010) is 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline.
What is the SMILES notation for 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline?
The canonical SMILES for 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline is CCCCCCC1CCC(CC2CCC(c3ccc(N)cc3)(c3ccc(N)cc3)CC2)CC1.
What is the InChIKey of 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline?
The InChIKey is MYKWDXBASVLALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2/c1-2-3-4-5-6-24-7-9-25(10-8-24)23-26-19-21-31(22-20-26,27-11-15-29(32)16-12-27)28-13-17-30(33)18-14-28/h11-18,24-26H,2-10,19-23,32-33H2,1H3.
What are the key properties of 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline?
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline has a molecular weight of 446.72 g/mol, XLogP of 8.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline is sourced from PubChem (CID 22316010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).