N-but-3-enyl-3,5,5-trimethylhexan-1-amine

C13H27N — CID 54458938

IUPACN-but-3-enyl-3,5,5-trimethylhexan-1-amine
SMILESC=CCCNCCC(C)CC(C)(C)C
InChIInChI=1S/C13H27N/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3
InChIKeyZJDFDZHQIDVRPG-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.61
Rot. Bonds7

About N-but-3-enyl-3,5,5-trimethylhexan-1-amine

N-but-3-enyl-3,5,5-trimethylhexan-1-amine (PubChem CID 54458938) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is N-but-3-enyl-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound NameN-but-3-enyl-3,5,5-trimethylhexan-1-amine
PubChem CID54458938
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC NameN-but-3-enyl-3,5,5-trimethylhexan-1-amine
SMILESC=CCCNCCC(C)CC(C)(C)C
InChIInChI=1S/C13H27N/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3
InChIKeyZJDFDZHQIDVRPG-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-but-3-enyl-3,5,5-trimethylhexan-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

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-3,5,5-trimethylhexan-1-amine?
The IUPAC name of N-but-3-enyl-3,5,5-trimethylhexan-1-amine (CID 54458938) is N-but-3-enyl-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for N-but-3-enyl-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for N-but-3-enyl-3,5,5-trimethylhexan-1-amine is C=CCCNCCC(C)CC(C)(C)C.
What is the InChIKey of N-but-3-enyl-3,5,5-trimethylhexan-1-amine?
The InChIKey is ZJDFDZHQIDVRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3.
What are the key properties of N-but-3-enyl-3,5,5-trimethylhexan-1-amine?
N-but-3-enyl-3,5,5-trimethylhexan-1-amine has a molecular weight of 197.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 54458938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).