4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline

C29H43N — CID 67687385

IUPAC4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline
SMILESCCCCCCCC1CCC(c2ccc(C(CCC)c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C29H43N/c1-3-5-6-7-8-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)29(9-4-2)27-19-21-28(30)22-20-27/h15-24,29H,3-14,30H2,1-2H3
InChIKeyYNWQIKKNIBLVGQ-UHFFFAOYSA-N
MW405.67 g/mol
LogP8.84
Rot. Bonds11

About 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline

4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline (PubChem CID 67687385) has the molecular formula C29H43N and a molecular weight of 405.67 g/mol. Its IUPAC name is 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline.

Molecular Properties

Compound Name4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline
PubChem CID67687385
Molecular FormulaC29H43N
Molecular Weight405.67 g/mol
Exact Mass405.34
IUPAC Name4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline
SMILESCCCCCCCC1CCC(c2ccc(C(CCC)c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C29H43N/c1-3-5-6-7-8-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)29(9-4-2)27-19-21-28(30)22-20-27/h15-24,29H,3-14,30H2,1-2H3
InChIKeyYNWQIKKNIBLVGQ-UHFFFAOYSA-N
XLogP8.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
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)hexyl]phenyl]-4-decylcyclohexyl]phenyl]hexyl]aniline
CID 22920527
4-[1-[4-[1-[4-[1-(4-aminophenyl)heptyl]phenyl]-4-hexylcyclohexyl]phenyl]heptyl]aniline
CID 18976734
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline?
The IUPAC name of 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline (CID 67687385) is 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline.
What is the SMILES notation for 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline?
The canonical SMILES for 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline is CCCCCCCC1CCC(c2ccc(C(CCC)c3ccc(N)cc3)cc2)CC1.
What is the InChIKey of 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline?
The InChIKey is YNWQIKKNIBLVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N/c1-3-5-6-7-8-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)29(9-4-2)27-19-21-28(30)22-20-27/h15-24,29H,3-14,30H2,1-2H3.
What are the key properties of 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline?
4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline has a molecular weight of 405.67 g/mol, XLogP of 8.84, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-heptylcyclohexyl)phenyl]butyl]aniline is sourced from PubChem (CID 67687385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).