(1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine

C7H13ClN2 — CID 155693636

IUPAC(1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine
SMILESCCC(/C=C(/C)N)=C(/N)Cl
InChIInChI=1S/C7H13ClN2/c1-3-6(7(8)10)4-5(2)9/h4H,3,9-10H2,1-2H3/b5-4-,7-6-
InChIKeyAOWJDGQICDKJLI-RZSVFLSASA-N
MW160.65 g/mol
LogP1.67
Rot. Bonds2

About (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine

(1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine (PubChem CID 155693636) has the molecular formula C7H13ClN2 and a molecular weight of 160.65 g/mol. Its IUPAC name is (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine
PubChem CID155693636
Molecular FormulaC7H13ClN2
Molecular Weight160.65 g/mol
Exact Mass160.08
IUPAC Name(1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine
SMILESCCC(/C=C(/C)N)=C(/N)Cl
InChIInChI=1S/C7H13ClN2/c1-3-6(7(8)10)4-5(2)9/h4H,3,9-10H2,1-2H3/b5-4-,7-6-
InChIKeyAOWJDGQICDKJLI-RZSVFLSASA-N
XLogP1.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.65
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine (CID 155693636) is (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine is CCC(/C=C(/C)N)=C(/N)Cl.
What is the InChIKey of (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine?
The InChIKey is AOWJDGQICDKJLI-RZSVFLSASA-N. The full InChI is InChI=1S/C7H13ClN2/c1-3-6(7(8)10)4-5(2)9/h4H,3,9-10H2,1-2H3/b5-4-,7-6-.
What are the key properties of (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine?
(1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine has a molecular weight of 160.65 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-chloro-2-ethylpenta-1,3-diene-1,4-diamine is sourced from PubChem (CID 155693636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).