4-[4-(4-methylpentyl)phenyl]butan-1-amine

C16H27N — CID 143596731

IUPAC4-[4-(4-methylpentyl)phenyl]butan-1-amine
SMILESCC(C)CCCc1ccc(CCCCN)cc1
InChIInChI=1S/C16H27N/c1-14(2)6-5-8-16-11-9-15(10-12-16)7-3-4-13-17/h9-12,14H,3-8,13,17H2,1-2H3
InChIKeyAFDWQIHYJKPMIW-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.95
Rot. Bonds8

About 4-[4-(4-methylpentyl)phenyl]butan-1-amine

4-[4-(4-methylpentyl)phenyl]butan-1-amine (PubChem CID 143596731) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 4-[4-(4-methylpentyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(4-methylpentyl)phenyl]butan-1-amine
PubChem CID143596731
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name4-[4-(4-methylpentyl)phenyl]butan-1-amine
SMILESCC(C)CCCc1ccc(CCCCN)cc1
InChIInChI=1S/C16H27N/c1-14(2)6-5-8-16-11-9-15(10-12-16)7-3-4-13-17/h9-12,14H,3-8,13,17H2,1-2H3
InChIKeyAFDWQIHYJKPMIW-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-(4-methylpentyl)phenyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-[4-[(2R)-2-aminopropyl]phenyl]butan-1-amine
CID 57249911
1-(6-methylheptyl)-4-(2-methylpropyl)benzene
CID 140836779
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
6-(4-propylphenyl)hexan-1-amine
CID 65300510
5-(4-propan-2-yloxyphenyl)pentan-1-amine
CID 54244328
[4-(4-aminobutyl)phenyl]methanol
CID 11550093
benzene;5-methylhexan-1-amine
CID 174722076
1-[4-(4-aminobutyl)phenyl]-2-methylpropan-2-ol
CID 117115615
36-methylheptatriacontan-1-amine
CID 134324173

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpentyl)phenyl]butan-1-amine?
The IUPAC name of 4-[4-(4-methylpentyl)phenyl]butan-1-amine (CID 143596731) is 4-[4-(4-methylpentyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[4-(4-methylpentyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[4-(4-methylpentyl)phenyl]butan-1-amine is CC(C)CCCc1ccc(CCCCN)cc1.
What is the InChIKey of 4-[4-(4-methylpentyl)phenyl]butan-1-amine?
The InChIKey is AFDWQIHYJKPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-14(2)6-5-8-16-11-9-15(10-12-16)7-3-4-13-17/h9-12,14H,3-8,13,17H2,1-2H3.
What are the key properties of 4-[4-(4-methylpentyl)phenyl]butan-1-amine?
4-[4-(4-methylpentyl)phenyl]butan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpentyl)phenyl]butan-1-amine is sourced from PubChem (CID 143596731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).