3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine

C12H16ClN — CID 117268959

IUPAC3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN/c1-10(7-8-14-2)9-11-3-5-12(13)6-4-11/h3-6,14H,1,7-9H2,2H3
InChIKeySVMAPURFLGCZRJ-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.05
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine

3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine (PubChem CID 117268959) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine
PubChem CID117268959
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine
SMILESC=C(CCNC)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN/c1-10(7-8-14-2)9-11-3-5-12(13)6-4-11/h3-6,14H,1,7-9H2,2H3
InChIKeySVMAPURFLGCZRJ-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine (CID 117268959) is 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine is C=C(CCNC)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine?
The InChIKey is SVMAPURFLGCZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-10(7-8-14-2)9-11-3-5-12(13)6-4-11/h3-6,14H,1,7-9H2,2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine?
3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine has a molecular weight of 209.72 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine is sourced from PubChem (CID 117268959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).