(3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine

C9H13Cl2N — CID 155205124

IUPAC(3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine
SMILESC=C(Cl)NC=C(C)/C(C)=C(\C)Cl
InChIInChI=1S/C9H13Cl2N/c1-6(5-12-9(4)11)7(2)8(3)10/h5,12H,4H2,1-3H3/b6-5?,8-7+
InChIKeyWVIARIDBLIDKJE-GCSGCOTJSA-N
MW206.12 g/mol
LogP3.72
Rot. Bonds3

About (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine

(3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine (PubChem CID 155205124) has the molecular formula C9H13Cl2N and a molecular weight of 206.12 g/mol. Its IUPAC name is (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine
PubChem CID155205124
Molecular FormulaC9H13Cl2N
Molecular Weight206.12 g/mol
Exact Mass205.04
IUPAC Name(3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine
SMILESC=C(Cl)NC=C(C)/C(C)=C(\C)Cl
InChIInChI=1S/C9H13Cl2N/c1-6(5-12-9(4)11)7(2)8(3)10/h5,12H,4H2,1-3H3/b6-5?,8-7+
InChIKeyWVIARIDBLIDKJE-GCSGCOTJSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine?
The IUPAC name of (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine (CID 155205124) is (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine.
What is the SMILES notation for (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine?
The canonical SMILES for (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine is C=C(Cl)NC=C(C)/C(C)=C(\C)Cl.
What is the InChIKey of (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine?
The InChIKey is WVIARIDBLIDKJE-GCSGCOTJSA-N. The full InChI is InChI=1S/C9H13Cl2N/c1-6(5-12-9(4)11)7(2)8(3)10/h5,12H,4H2,1-3H3/b6-5?,8-7+.
What are the key properties of (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine?
(3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine has a molecular weight of 206.12 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-N-(1-chloroethenyl)-2,3-dimethylpenta-1,3-dien-1-amine is sourced from PubChem (CID 155205124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).