(3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine

C10H17N3 — CID 166484303

IUPAC(3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine
SMILESC=C(N)/C=C\N=C(/C)N1CCC1C
InChIInChI=1S/C10H17N3/c1-8(11)4-6-12-10(3)13-7-5-9(13)2/h4,6,9H,1,5,7,11H2,2-3H3/b6-4-,12-10+
InChIKeyXWPZFJFLPTWUQQ-JVVXYUKTSA-N
MW179.27 g/mol
LogP1.49
Rot. Bonds2

About (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine

(3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine (PubChem CID 166484303) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine
PubChem CID166484303
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name(3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine
SMILESC=C(N)/C=C\N=C(/C)N1CCC1C
InChIInChI=1S/C10H17N3/c1-8(11)4-6-12-10(3)13-7-5-9(13)2/h4,6,9H,1,5,7,11H2,2-3H3/b6-4-,12-10+
InChIKeyXWPZFJFLPTWUQQ-JVVXYUKTSA-N
XLogP1.49
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
The IUPAC name of (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine (CID 166484303) is (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine is C=C(N)/C=C\N=C(/C)N1CCC1C.
What is the InChIKey of (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
The InChIKey is XWPZFJFLPTWUQQ-JVVXYUKTSA-N. The full InChI is InChI=1S/C10H17N3/c1-8(11)4-6-12-10(3)13-7-5-9(13)2/h4,6,9H,1,5,7,11H2,2-3H3/b6-4-,12-10+.
What are the key properties of (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
(3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine has a molecular weight of 179.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[1-(2-methylazetidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine is sourced from PubChem (CID 166484303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).