N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine

C9H17N — CID 153204423

IUPACN-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine
SMILESC=C/C=C\NCCC(C)C
InChIInChI=1S/C9H17N/c1-4-5-7-10-8-6-9(2)3/h4-5,7,9-10H,1,6,8H2,2-3H3/b7-5-
InChIKeyWKNPTSIRAKVEGH-ALCCZGGFSA-N
MW139.24 g/mol
LogP2.32
Rot. Bonds5

About N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine

N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine (PubChem CID 153204423) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine
PubChem CID153204423
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine
SMILESC=C/C=C\NCCC(C)C
InChIInChI=1S/C9H17N/c1-4-5-7-10-8-6-9(2)3/h4-5,7,9-10H,1,6,8H2,2-3H3/b7-5-
InChIKeyWKNPTSIRAKVEGH-ALCCZGGFSA-N
XLogP2.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-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-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine (CID 153204423) is N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine is C=C/C=C\NCCC(C)C.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine?
The InChIKey is WKNPTSIRAKVEGH-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H17N/c1-4-5-7-10-8-6-9(2)3/h4-5,7,9-10H,1,6,8H2,2-3H3/b7-5-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine?
N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine has a molecular weight of 139.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-3-methylbutan-1-amine is sourced from PubChem (CID 153204423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).