2-chloro-N-methylhexa-2,4-dien-1-amine

C7H12ClN — CID 123212746

IUPAC2-chloro-N-methylhexa-2,4-dien-1-amine
SMILESCC=CC=C(Cl)CNC
InChIInChI=1S/C7H12ClN/c1-3-4-5-7(8)6-9-2/h3-5,9H,6H2,1-2H3
InChIKeyZZJGTYJTMOXIEL-UHFFFAOYSA-N
MW145.63 g/mol
LogP1.90
Rot. Bonds3

About 2-chloro-N-methylhexa-2,4-dien-1-amine

2-chloro-N-methylhexa-2,4-dien-1-amine (PubChem CID 123212746) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is 2-chloro-N-methylhexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2-chloro-N-methylhexa-2,4-dien-1-amine
PubChem CID123212746
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name2-chloro-N-methylhexa-2,4-dien-1-amine
SMILESCC=CC=C(Cl)CNC
InChIInChI=1S/C7H12ClN/c1-3-4-5-7(8)6-9-2/h3-5,9H,6H2,1-2H3
InChIKeyZZJGTYJTMOXIEL-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 51.90
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 2-chloro-N-methylhexa-2,4-dien-1-amine?
The IUPAC name of 2-chloro-N-methylhexa-2,4-dien-1-amine (CID 123212746) is 2-chloro-N-methylhexa-2,4-dien-1-amine.
What is the SMILES notation for 2-chloro-N-methylhexa-2,4-dien-1-amine?
The canonical SMILES for 2-chloro-N-methylhexa-2,4-dien-1-amine is CC=CC=C(Cl)CNC.
What is the InChIKey of 2-chloro-N-methylhexa-2,4-dien-1-amine?
The InChIKey is ZZJGTYJTMOXIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN/c1-3-4-5-7(8)6-9-2/h3-5,9H,6H2,1-2H3.
What are the key properties of 2-chloro-N-methylhexa-2,4-dien-1-amine?
2-chloro-N-methylhexa-2,4-dien-1-amine has a molecular weight of 145.63 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methylhexa-2,4-dien-1-amine is sourced from PubChem (CID 123212746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).