(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine

C8H12ClN — CID 142239286

IUPAC(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine
SMILESC=C/C(Cl)=C(/C)C(=C)NC
InChIInChI=1S/C8H12ClN/c1-5-8(9)6(2)7(3)10-4/h5,10H,1,3H2,2,4H3/b8-6+
InChIKeyQBFKKDIQIIJFOH-SOFGYWHQSA-N
MW157.64 g/mol
LogP2.42
Rot. Bonds3

About (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine

(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine (PubChem CID 142239286) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine
PubChem CID142239286
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine
SMILESC=C/C(Cl)=C(/C)C(=C)NC
InChIInChI=1S/C8H12ClN/c1-5-8(9)6(2)7(3)10-4/h5,10H,1,3H2,2,4H3/b8-6+
InChIKeyQBFKKDIQIIJFOH-SOFGYWHQSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.42
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

3,4-dichloropenta-1,3-diene
CID 91053470
(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
(3E,5Z)-3-chloro-5-ethyl-4-methylhepta-1,3,5-triene
CID 144845951
(2Z)-N,3-dimethyl-4-methylidenehexa-2,5-dien-2-amine
CID 163753108
(2Z)-3-chloro-2-ethenyl-N-methylpenta-2,4-dien-1-amine
CID 145065726
(3Z)-2,3,4-trichlorohexa-1,3,5-triene
CID 88891012
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
CID 142076420
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
3,4,5-trichloropenta-1,3-diene
CID 174775530
(3Z)-N,4-dimethylhexa-1,3,5-trien-2-amine;ethane
CID 143646233
(3E,5Z)-N,3,4,7-tetramethyl-5-(2-methylprop-2-enyl)octa-1,3,5,7-tetraen-2-amine
CID 170223795

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine (CID 142239286) is (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine is C=C/C(Cl)=C(/C)C(=C)NC.
What is the InChIKey of (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine?
The InChIKey is QBFKKDIQIIJFOH-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H12ClN/c1-5-8(9)6(2)7(3)10-4/h5,10H,1,3H2,2,4H3/b8-6+.
What are the key properties of (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine?
(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine has a molecular weight of 157.64 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142239286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).