4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline

C47H62N2 — CID 22316145

IUPAC4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
SMILESCCCCCCCC1CCC(CCC2CCC(c3ccc(Cc4ccc(N)cc4)cc3)(c3ccc(Cc4ccc(N)cc4)cc3)CC2)CC1
InChIInChI=1S/C47H62N2/c1-2-3-4-5-6-7-36-8-10-37(11-9-36)12-13-38-30-32-47(33-31-38,43-22-14-39(15-23-43)34-41-18-26-45(48)27-19-41)44-24-16-40(17-25-44)35-42-20-28-46(49)29-21-42/h14-29,36-38H,2-13,30-35,48-49H2,1H3
InChIKeyHLVMJWZNPASNMA-UHFFFAOYSA-N
MW655.03 g/mol
LogP12.46
Rot. Bonds15

About 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline

4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline (PubChem CID 22316145) has the molecular formula C47H62N2 and a molecular weight of 655.03 g/mol. Its IUPAC name is 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
PubChem CID22316145
Molecular FormulaC47H62N2
Molecular Weight655.03 g/mol
Exact Mass654.49
IUPAC Name4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
SMILESCCCCCCCC1CCC(CCC2CCC(c3ccc(Cc4ccc(N)cc4)cc3)(c3ccc(Cc4ccc(N)cc4)cc3)CC2)CC1
InChIInChI=1S/C47H62N2/c1-2-3-4-5-6-7-36-8-10-37(11-9-36)12-13-38-30-32-47(33-31-38,43-22-14-39(15-23-43)34-41-18-26-45(48)27-19-41)44-24-16-40(17-25-44)35-42-20-28-46(49)29-21-42/h14-29,36-38H,2-13,30-35,48-49H2,1H3
InChIKeyHLVMJWZNPASNMA-UHFFFAOYSA-N
XLogP12.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.03
LogP ≤ 512.46
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-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline
CID 22316038
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
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
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
CID 159333075
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-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
CID 22919613
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-ethylcyclohexyl]phenyl]ethyl]aniline
CID 159293850

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline (CID 22316145) is 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline is CCCCCCCC1CCC(CCC2CCC(c3ccc(Cc4ccc(N)cc4)cc3)(c3ccc(Cc4ccc(N)cc4)cc3)CC2)CC1.
What is the InChIKey of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
The InChIKey is HLVMJWZNPASNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N2/c1-2-3-4-5-6-7-36-8-10-37(11-9-36)12-13-38-30-32-47(33-31-38,43-22-14-39(15-23-43)34-41-18-26-45(48)27-19-41)44-24-16-40(17-25-44)35-42-20-28-46(49)29-21-42/h14-29,36-38H,2-13,30-35,48-49H2,1H3.
What are the key properties of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline has a molecular weight of 655.03 g/mol, XLogP of 12.46, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline is sourced from PubChem (CID 22316145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).