(1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine

C8H13N — CID 143685278

IUPAC(1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine
SMILESC=C/C=C/N(C)CC=C
InChIInChI=1S/C8H13N/c1-4-6-8-9(3)7-5-2/h4-6,8H,1-2,7H2,3H3/b8-6+
InChIKeySKKUHNYVXRQIQE-SOFGYWHQSA-N
MW123.20 g/mol
LogP1.80
Rot. Bonds4

About (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine

(1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine (PubChem CID 143685278) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine
PubChem CID143685278
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine
SMILESC=C/C=C/N(C)CC=C
InChIInChI=1S/C8H13N/c1-4-6-8-9(3)7-5-2/h4-6,8H,1-2,7H2,3H3/b8-6+
InChIKeySKKUHNYVXRQIQE-SOFGYWHQSA-N
XLogP1.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-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 (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine (CID 143685278) is (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine is C=C/C=C/N(C)CC=C.
What is the InChIKey of (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine?
The InChIKey is SKKUHNYVXRQIQE-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13N/c1-4-6-8-9(3)7-5-2/h4-6,8H,1-2,7H2,3H3/b8-6+.
What are the key properties of (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine?
(1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine has a molecular weight of 123.20 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methyl-N-prop-2-enylbuta-1,3-dien-1-amine is sourced from PubChem (CID 143685278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).