(1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine

C11H13ClN2 — CID 88982510

IUPAC(1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C(/C=C/N(C)C)c1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2/c1-9(6-7-14(2)3)10-4-5-11(12)13-8-10/h4-8H,1H2,2-3H3/b7-6+
InChIKeyQIYVPTLKCGQPIQ-VOTSOKGWSA-N
MW208.69 g/mol
LogP2.82
Rot. Bonds3

About (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine

(1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine (PubChem CID 88982510) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine
PubChem CID88982510
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name(1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C(/C=C/N(C)C)c1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2/c1-9(6-7-14(2)3)10-4-5-11(12)13-8-10/h4-8H,1H2,2-3H3/b7-6+
InChIKeyQIYVPTLKCGQPIQ-VOTSOKGWSA-N
XLogP2.82
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine (CID 88982510) is (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine is C=C(/C=C/N(C)C)c1ccc(Cl)nc1.
What is the InChIKey of (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine?
The InChIKey is QIYVPTLKCGQPIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13ClN2/c1-9(6-7-14(2)3)10-4-5-11(12)13-8-10/h4-8H,1H2,2-3H3/b7-6+.
What are the key properties of (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine?
(1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine has a molecular weight of 208.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-(6-chloro-3-pyridinyl)-N,N-dimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 88982510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).