(3E)-2-chlorohexa-1,3,5-trien-3-amine

C6H8ClN — CID 156824437

IUPAC(3E)-2-chlorohexa-1,3,5-trien-3-amine
SMILESC=C/C=C(/N)C(=C)Cl
InChIInChI=1S/C6H8ClN/c1-3-4-6(8)5(2)7/h3-4H,1-2,8H2/b6-4+
InChIKeyNYKMKTZDJRBMRG-GQCTYLIASA-N
MW129.59 g/mol
LogP1.77
Rot. Bonds2

About (3E)-2-chlorohexa-1,3,5-trien-3-amine

(3E)-2-chlorohexa-1,3,5-trien-3-amine (PubChem CID 156824437) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is (3E)-2-chlorohexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-2-chlorohexa-1,3,5-trien-3-amine
PubChem CID156824437
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name(3E)-2-chlorohexa-1,3,5-trien-3-amine
SMILESC=C/C=C(/N)C(=C)Cl
InChIInChI=1S/C6H8ClN/c1-3-4-6(8)5(2)7/h3-4H,1-2,8H2/b6-4+
InChIKeyNYKMKTZDJRBMRG-GQCTYLIASA-N
XLogP1.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.77
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

(2Z)-2-aminopenta-2,4-dienamide
CID 88558803
(3E)-2-N,2-N-dimethylhexa-1,3,5-triene-2,3-diamine
CID 130371607
(3E)-6,6-dimethyl-5-methylidenehepta-1,3-dien-4-amine
CID 155692973
N'-[(1E)-1-chlorobuta-1,3-dienyl]carbamimidoyl chloride
CID 173296957
(2E,4E)-4-bromohepta-2,4,6-trien-3-amine
CID 135198890
(2E,4E)-1-iminohepta-2,4,6-triene-3,4-diamine
CID 129096037
(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one
CID 135141230
3-chloro-2-fluorohexa-1,3,5-triene
CID 123589039
(1Z)-1-phosphanylbuta-1,3-dien-1-amine
CID 100934666
(1Z)-1-chloro-1-iodobuta-1,3-diene
CID 87933089
(2Z,3E)-2-ethylidenehexa-3,5-diene-1,3-diamine
CID 143142825
(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
CID 152810151

Frequently Asked Questions

What is the IUPAC name of (3E)-2-chlorohexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-2-chlorohexa-1,3,5-trien-3-amine (CID 156824437) is (3E)-2-chlorohexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-2-chlorohexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-2-chlorohexa-1,3,5-trien-3-amine is C=C/C=C(/N)C(=C)Cl.
What is the InChIKey of (3E)-2-chlorohexa-1,3,5-trien-3-amine?
The InChIKey is NYKMKTZDJRBMRG-GQCTYLIASA-N. The full InChI is InChI=1S/C6H8ClN/c1-3-4-6(8)5(2)7/h3-4H,1-2,8H2/b6-4+.
What are the key properties of (3E)-2-chlorohexa-1,3,5-trien-3-amine?
(3E)-2-chlorohexa-1,3,5-trien-3-amine has a molecular weight of 129.59 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chlorohexa-1,3,5-trien-3-amine is sourced from PubChem (CID 156824437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).