(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine

C9H12ClN — CID 144617687

IUPAC(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine
SMILESC=C/C(=C/C(Cl)=C\C)C(=C)N
InChIInChI=1S/C9H12ClN/c1-4-8(7(3)11)6-9(10)5-2/h4-6H,1,3,11H2,2H3/b8-6-,9-5+
InChIKeyANRHRZKGRFSAII-POEMVANMSA-N
MW169.65 g/mol
LogP2.71
Rot. Bonds3

About (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine

(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine (PubChem CID 144617687) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine
PubChem CID144617687
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine
SMILESC=C/C(=C/C(Cl)=C\C)C(=C)N
InChIInChI=1S/C9H12ClN/c1-4-8(7(3)11)6-9(10)5-2/h4-6H,1,3,11H2,2H3/b8-6-,9-5+
InChIKeyANRHRZKGRFSAII-POEMVANMSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-5-chloro-3-ethenyl-2-methylhepta-1,3,5-triene
CID 144627695
(3E)-3-ethenyl-6-methylhepta-1,3,5-trien-2-amine
CID 144989388
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
(3E,5Z)-5-ethenylhepta-1,3,5-triene-2,3-diamine
CID 163766280
(3Z,5E)-5-chloro-3-ethenylhepta-3,5-dien-1-ol
CID 169205987
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl] cyanate
CID 145116854
(3E,6Z)-6-ethenyl-3-methyl-5-methylidenenona-1,3,6,8-tetraen-2-amine
CID 142924212
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 143132046
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 142009215
(3E,7E)-3,8-dichloro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145158883
(1E,3Z)-2-chloro-4-methylhexa-1,3,5-trien-1-amine
CID 89145510

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine (CID 144617687) is (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine is C=C/C(=C/C(Cl)=C\C)C(=C)N.
What is the InChIKey of (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine?
The InChIKey is ANRHRZKGRFSAII-POEMVANMSA-N. The full InChI is InChI=1S/C9H12ClN/c1-4-8(7(3)11)6-9(10)5-2/h4-6H,1,3,11H2,2H3/b8-6-,9-5+.
What are the key properties of (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine?
(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine has a molecular weight of 169.65 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 144617687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).