N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline

C22H37N — CID 57242984

IUPACN-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline
SMILESCCCCCC1(c2ccc(NCCCC)cc2C)CCCCC1
InChIInChI=1S/C22H37N/c1-4-6-9-14-22(15-10-8-11-16-22)21-13-12-20(18-19(21)3)23-17-7-5-2/h12-13,18,23H,4-11,14-17H2,1-3H3
InChIKeyWGQHUKCDNDYVNV-UHFFFAOYSA-N
MW315.55 g/mol
LogP6.99
Rot. Bonds9

About N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline

N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline (PubChem CID 57242984) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline.

Molecular Properties

Compound NameN-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline
PubChem CID57242984
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC NameN-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline
SMILESCCCCCC1(c2ccc(NCCCC)cc2C)CCCCC1
InChIInChI=1S/C22H37N/c1-4-6-9-14-22(15-10-8-11-16-22)21-13-12-20(18-19(21)3)23-17-7-5-2/h12-13,18,23H,4-11,14-17H2,1-3H3
InChIKeyWGQHUKCDNDYVNV-UHFFFAOYSA-N
XLogP6.99
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 ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline?
The IUPAC name of N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline (CID 57242984) is N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline.
What is the SMILES notation for N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline?
The canonical SMILES for N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline is CCCCCC1(c2ccc(NCCCC)cc2C)CCCCC1.
What is the InChIKey of N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline?
The InChIKey is WGQHUKCDNDYVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-4-6-9-14-22(15-10-8-11-16-22)21-13-12-20(18-19(21)3)23-17-7-5-2/h12-13,18,23H,4-11,14-17H2,1-3H3.
What are the key properties of N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline?
N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline has a molecular weight of 315.55 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-4-(1-pentylcyclohexyl)aniline is sourced from PubChem (CID 57242984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).