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

C7H13N3 — CID 177044565

IUPAC(1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
SMILESC=N/C(N)=C(/NC)C(=C)C
InChIInChI=1S/C7H13N3/c1-5(2)6(9-3)7(8)10-4/h9H,1,4,8H2,2-3H3/b7-6+
InChIKeyIZUKGGXGFSMAFT-VOTSOKGWSA-N
MW139.20 g/mol
LogP0.61
Rot. Bonds3

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

(1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine (PubChem CID 177044565) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
PubChem CID177044565
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name(1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
SMILESC=N/C(N)=C(/NC)C(=C)C
InChIInChI=1S/C7H13N3/c1-5(2)6(9-3)7(8)10-4/h9H,1,4,8H2,2-3H3/b7-6+
InChIKeyIZUKGGXGFSMAFT-VOTSOKGWSA-N
XLogP0.61
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.61
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)methanimidamide
CID 123139579
N,4-dimethylpenta-1,2,4-trien-3-amine
CID 130394539
(3E)-N,3-dimethyl-4-(methylideneamino)buta-1,3-dien-2-amine
CID 143283347
(E)-2-ethenyl-N'-methyl-1-(methylideneamino)prop-1-ene-1,3-diamine
CID 143958095
N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)methanimidamide
CID 144711369
(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
CID 145061514
(1Z)-3-N-ethyl-2-methyl-1-(methylideneamino)buta-1,3-diene-1,3-diamine
CID 155002534
N'-(3-methylbuta-1,3-dien-2-yl)methanediamine
CID 169862703

Frequently Asked Questions

What is the IUPAC name of (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
The IUPAC name of (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine (CID 177044565) is (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine.
What is the SMILES notation for (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
The canonical SMILES for (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine is C=N/C(N)=C(/NC)C(=C)C.
What is the InChIKey of (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
The InChIKey is IZUKGGXGFSMAFT-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13N3/c1-5(2)6(9-3)7(8)10-4/h9H,1,4,8H2,2-3H3/b7-6+.
What are the key properties of (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine?
(1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine has a molecular weight of 139.20 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-N,3-dimethyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine is sourced from PubChem (CID 177044565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).