(1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine

C7H12N2O — CID 90211352

IUPAC(1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C=C/N(COC)N=C
InChIInChI=1S/C7H12N2O/c1-4-5-6-9(8-2)7-10-3/h4-6H,1-2,7H2,3H3/b6-5+
InChIKeyNXIQOXXVSZPBSZ-AATRIKPKSA-N
MW140.19 g/mol
LogP1.21
Rot. Bonds5

About (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine

(1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine (PubChem CID 90211352) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine
PubChem CID90211352
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C=C/N(COC)N=C
InChIInChI=1S/C7H12N2O/c1-4-5-6-9(8-2)7-10-3/h4-6H,1-2,7H2,3H3/b6-5+
InChIKeyNXIQOXXVSZPBSZ-AATRIKPKSA-N
XLogP1.21
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-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-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine (CID 90211352) is (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine is C=C/C=C/N(COC)N=C.
What is the InChIKey of (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine?
The InChIKey is NXIQOXXVSZPBSZ-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12N2O/c1-4-5-6-9(8-2)7-10-3/h4-6H,1-2,7H2,3H3/b6-5+.
What are the key properties of (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine?
(1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine has a molecular weight of 140.19 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(methoxymethyl)-N-(methylideneamino)buta-1,3-dien-1-amine is sourced from PubChem (CID 90211352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).