N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline

C31H47N — CID 57235542

IUPACN-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline
SMILESCCCCCC1(c2ccc(CCc3ccc(NCCCC)c(C)c3)c(C)c2)CCCCC1
InChIInChI=1S/C31H47N/c1-5-7-10-19-31(20-11-9-12-21-31)29-17-16-28(25(3)24-29)15-13-27-14-18-30(26(4)23-27)32-22-8-6-2/h14,16-18,23-24,32H,5-13,15,19-22H2,1-4H3
InChIKeyQQEAVYUKXROMFA-UHFFFAOYSA-N
MW433.72 g/mol
LogP9.08
Rot. Bonds12

About N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline

N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline (PubChem CID 57235542) has the molecular formula C31H47N and a molecular weight of 433.72 g/mol. Its IUPAC name is N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline.

Molecular Properties

Compound NameN-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline
PubChem CID57235542
Molecular FormulaC31H47N
Molecular Weight433.72 g/mol
Exact Mass433.37
IUPAC NameN-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline
SMILESCCCCCC1(c2ccc(CCc3ccc(NCCCC)c(C)c3)c(C)c2)CCCCC1
InChIInChI=1S/C31H47N/c1-5-7-10-19-31(20-11-9-12-21-31)29-17-16-28(25(3)24-29)15-13-27-14-18-30(26(4)23-27)32-22-8-6-2/h14,16-18,23-24,32H,5-13,15,19-22H2,1-4H3
InChIKeyQQEAVYUKXROMFA-UHFFFAOYSA-N
XLogP9.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.72
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene
CID 57180466
N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline
CID 57242984
2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
CID 19008306
1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
CID 173363076
2-methyl-4-[3-methyl-4-[2-(1-pentylcyclohexyl)ethyl]phenyl]-1-pentylbenzene
CID 57087984
4-bromo-N-heptyl-2-methylaniline
CID 43129195
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
4-butoxy-2-methyl-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57187118
[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate
CID 57203348
6-(1-heptylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 57297875
1-[1-(4-butylphenyl)cyclopentyl]-N-methylmethanamine
CID 112518490

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline?
The IUPAC name of N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline (CID 57235542) is N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline.
What is the SMILES notation for N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline?
The canonical SMILES for N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline is CCCCCC1(c2ccc(CCc3ccc(NCCCC)c(C)c3)c(C)c2)CCCCC1.
What is the InChIKey of N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline?
The InChIKey is QQEAVYUKXROMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N/c1-5-7-10-19-31(20-11-9-12-21-31)29-17-16-28(25(3)24-29)15-13-27-14-18-30(26(4)23-27)32-22-8-6-2/h14,16-18,23-24,32H,5-13,15,19-22H2,1-4H3.
What are the key properties of N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline?
N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline has a molecular weight of 433.72 g/mol, XLogP of 9.08, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline is sourced from PubChem (CID 57235542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).