(3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine

C7H12ClN — CID 122580328

IUPAC(3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine
SMILESC=C/C(=C\C)NCCCl
InChIInChI=1S/C7H12ClN/c1-3-7(4-2)9-6-5-8/h3-4,9H,1,5-6H2,2H3/b7-4+
InChIKeyOWOSRJYSUNRVPU-QPJJXVBHSA-N
MW145.63 g/mol
LogP1.90
Rot. Bonds4

About (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine

(3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine (PubChem CID 122580328) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine.

Molecular Properties

Compound Name(3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine
PubChem CID122580328
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name(3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine
SMILESC=C/C(=C\C)NCCCl
InChIInChI=1S/C7H12ClN/c1-3-7(4-2)9-6-5-8/h3-4,9H,1,5-6H2,2H3/b7-4+
InChIKeyOWOSRJYSUNRVPU-QPJJXVBHSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine?
The IUPAC name of (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine (CID 122580328) is (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine.
What is the SMILES notation for (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine?
The canonical SMILES for (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine is C=C/C(=C\C)NCCCl.
What is the InChIKey of (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine?
The InChIKey is OWOSRJYSUNRVPU-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12ClN/c1-3-7(4-2)9-6-5-8/h3-4,9H,1,5-6H2,2H3/b7-4+.
What are the key properties of (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine?
(3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine has a molecular weight of 145.63 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(2-chloroethyl)penta-1,3-dien-3-amine is sourced from PubChem (CID 122580328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).