2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine

C13H17Cl2N — CID 103067829

IUPAC2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
SMILESC=C(CCl)CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17Cl2N/c1-10(8-14)9-16(3)11(2)12-4-6-13(15)7-5-12/h4-7,11H,1,8-9H2,2-3H3
InChIKeyVFEUGSFMNHEHGX-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.13
Rot. Bonds5

About 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine

2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine (PubChem CID 103067829) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
PubChem CID103067829
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
SMILESC=C(CCl)CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17Cl2N/c1-10(8-14)9-16(3)11(2)12-4-6-13(15)7-5-12/h4-7,11H,1,8-9H2,2-3H3
InChIKeyVFEUGSFMNHEHGX-UHFFFAOYSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine (CID 103067829) is 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine is C=C(CCl)CN(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine?
The InChIKey is VFEUGSFMNHEHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-10(8-14)9-16(3)11(2)12-4-6-13(15)7-5-12/h4-7,11H,1,8-9H2,2-3H3.
What are the key properties of 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine?
2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine has a molecular weight of 258.19 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 103067829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).