(3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine

C8H12ClN — CID 129304917

IUPAC(3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(\C=C(/C)Cl)NC
InChIInChI=1S/C8H12ClN/c1-4-5-8(10-3)6-7(2)9/h4-6,10H,1H2,2-3H3/b7-6+,8-5+
InChIKeySXOXIAQQLQBUAU-ZCOYIIAOSA-N
MW157.64 g/mol
LogP2.42
Rot. Bonds3

About (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine

(3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine (PubChem CID 129304917) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine
PubChem CID129304917
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name(3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(\C=C(/C)Cl)NC
InChIInChI=1S/C8H12ClN/c1-4-5-8(10-3)6-7(2)9/h4-6,10H,1H2,2-3H3/b7-6+,8-5+
InChIKeySXOXIAQQLQBUAU-ZCOYIIAOSA-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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine (CID 129304917) is (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine is C=C/C=C(\C=C(/C)Cl)NC.
What is the InChIKey of (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine?
The InChIKey is SXOXIAQQLQBUAU-ZCOYIIAOSA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-5-8(10-3)6-7(2)9/h4-6,10H,1H2,2-3H3/b7-6+,8-5+.
What are the key properties of (3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine?
(3E,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-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,5E)-6-chloro-N-methylhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 129304917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).