(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine

C6H11N3 — CID 145061514

IUPAC(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
SMILESC=N/C(N)=C(/N)C(=C)C
InChIInChI=1S/C6H11N3/c1-4(2)5(7)6(8)9-3/h1,3,7-8H2,2H3/b6-5+
InChIKeyPFZKJEWMGIBDJE-AATRIKPKSA-N
MW125.17 g/mol
LogP0.35
Rot. Bonds2

About (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine

(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine (PubChem CID 145061514) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
PubChem CID145061514
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
SMILESC=N/C(N)=C(/N)C(=C)C
InChIInChI=1S/C6H11N3/c1-4(2)5(7)6(8)9-3/h1,3,7-8H2,2H3/b6-5+
InChIKeyPFZKJEWMGIBDJE-AATRIKPKSA-N
XLogP0.35
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbuta-1,3-dien-2-yl)methanimine
CID 58825943
3-Methylidene-4-(methylideneamino)penta-1,4-dien-2-amine
CID 88611094
N'-(3-methylbuta-1,3-dien-2-yl)methanimidamide
CID 123139579
(1Z)-3-methyl-1-(methylideneamino)buta-1,3-dien-1-amine
CID 126571350
methane;(1Z)-3-methyl-1-(methylideneamino)buta-1,3-dien-1-amine
CID 142088782
(1E)-3-methyl-1-(methylideneamino)buta-1,3-dien-2-amine
CID 142885975
(1Z)-3-methyl-2-(methylideneamino)buta-1,3-dien-1-amine
CID 144211799
methane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-dien-2-amine
CID 144859797
3-Methylbuta-1,3-diene-1,1,2-triamine
CID 145422855
(1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
CID 177044565

Frequently Asked Questions

What is the IUPAC name of (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
The IUPAC name of (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine (CID 145061514) is (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine.
What is the SMILES notation for (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
The canonical SMILES for (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine is C=N/C(N)=C(/N)C(=C)C.
What is the InChIKey of (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
The InChIKey is PFZKJEWMGIBDJE-AATRIKPKSA-N. The full InChI is InChI=1S/C6H11N3/c1-4(2)5(7)6(8)9-3/h1,3,7-8H2,2H3/b6-5+.
What are the key properties of (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine has a molecular weight of 125.17 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine is sourced from PubChem (CID 145061514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).