(3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine

C7H12N2 — CID 155276527

IUPAC(3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine
SMILESC=C(N)/C=C\N=C(C)C
InChIInChI=1S/C7H12N2/c1-6(2)9-5-4-7(3)8/h4-5H,3,8H2,1-2H3/b5-4-
InChIKeyNTYYQSNLOVECEI-PLNGDYQASA-N
MW124.19 g/mol
LogP1.45
Rot. Bonds2

About (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine

(3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine (PubChem CID 155276527) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine
PubChem CID155276527
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name(3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine
SMILESC=C(N)/C=C\N=C(C)C
InChIInChI=1S/C7H12N2/c1-6(2)9-5-4-7(3)8/h4-5H,3,8H2,1-2H3/b5-4-
InChIKeyNTYYQSNLOVECEI-PLNGDYQASA-N
XLogP1.45
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
The IUPAC name of (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine (CID 155276527) is (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine is C=C(N)/C=C\N=C(C)C.
What is the InChIKey of (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
The InChIKey is NTYYQSNLOVECEI-PLNGDYQASA-N. The full InChI is InChI=1S/C7H12N2/c1-6(2)9-5-4-7(3)8/h4-5H,3,8H2,1-2H3/b5-4-.
What are the key properties of (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine?
(3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine has a molecular weight of 124.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(propan-2-ylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 155276527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).