N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline

C22H37N — CID 19008174

IUPACN-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline
SMILESCCCCCC1CCC(c2ccc(NCCCC)c(C)c2)CC1
InChIInChI=1S/C22H37N/c1-4-6-8-9-19-10-12-20(13-11-19)21-14-15-22(18(3)17-21)23-16-7-5-2/h14-15,17,19-20,23H,4-13,16H2,1-3H3
InChIKeyKFUPZLKEZFHGFH-UHFFFAOYSA-N
MW315.55 g/mol
LogP7.06
Rot. Bonds9

About N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline

N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline (PubChem CID 19008174) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline.

Molecular Properties

Compound NameN-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline
PubChem CID19008174
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC NameN-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline
SMILESCCCCCC1CCC(c2ccc(NCCCC)c(C)c2)CC1
InChIInChI=1S/C22H37N/c1-4-6-8-9-19-10-12-20(13-11-19)21-14-15-22(18(3)17-21)23-16-7-5-2/h14-15,17,19-20,23H,4-13,16H2,1-3H3
InChIKeyKFUPZLKEZFHGFH-UHFFFAOYSA-N
XLogP7.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 57.06
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-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
CID 19008306
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
CID 102071946

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline?
The IUPAC name of N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline (CID 19008174) is N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline.
What is the SMILES notation for N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline?
The canonical SMILES for N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline is CCCCCC1CCC(c2ccc(NCCCC)c(C)c2)CC1.
What is the InChIKey of N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline?
The InChIKey is KFUPZLKEZFHGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-4-6-8-9-19-10-12-20(13-11-19)21-14-15-22(18(3)17-21)23-16-7-5-2/h14-15,17,19-20,23H,4-13,16H2,1-3H3.
What are the key properties of N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline?
N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline has a molecular weight of 315.55 g/mol, XLogP of 7.06, 9 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-(4-pentylcyclohexyl)aniline is sourced from PubChem (CID 19008174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).