(3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine

C9H12ClN — CID 129289769

IUPAC(3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine
SMILESC=C(Cl)/C=C(\C=C/C)C(=C)N
InChIInChI=1S/C9H12ClN/c1-4-5-9(8(3)11)6-7(2)10/h4-6H,2-3,11H2,1H3/b5-4-,9-6+
InChIKeyGNBCFQPUGGUUBC-KMOPYBJPSA-N
MW169.65 g/mol
LogP2.71
Rot. Bonds3

About (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine

(3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine (PubChem CID 129289769) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine
PubChem CID129289769
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name(3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine
SMILESC=C(Cl)/C=C(\C=C/C)C(=C)N
InChIInChI=1S/C9H12ClN/c1-4-5-9(8(3)11)6-7(2)10/h4-6H,2-3,11H2,1H3/b5-4-,9-6+
InChIKeyGNBCFQPUGGUUBC-KMOPYBJPSA-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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine (CID 129289769) is (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine is C=C(Cl)/C=C(\C=C/C)C(=C)N.
What is the InChIKey of (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
The InChIKey is GNBCFQPUGGUUBC-KMOPYBJPSA-N. The full InChI is InChI=1S/C9H12ClN/c1-4-5-9(8(3)11)6-7(2)10/h4-6H,2-3,11H2,1H3/b5-4-,9-6+.
What are the key properties of (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
(3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-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 (3E)-5-chloro-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 129289769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).