4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline

C10H11Cl2N — CID 107901042

IUPAC4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline
SMILESCl/C=C/CNc1ccc(CCl)cc1
InChIInChI=1S/C10H11Cl2N/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h1-6,13H,7-8H2/b6-1+
InChIKeyNKTGBAKJLKTUDG-LZCJLJQNSA-N
MW216.11 g/mol
LogP3.59
Rot. Bonds4

About 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline

4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline (PubChem CID 107901042) has the molecular formula C10H11Cl2N and a molecular weight of 216.11 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline
PubChem CID107901042
Molecular FormulaC10H11Cl2N
Molecular Weight216.11 g/mol
Exact Mass215.03
IUPAC Name4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline
SMILESCl/C=C/CNc1ccc(CCl)cc1
InChIInChI=1S/C10H11Cl2N/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h1-6,13H,7-8H2/b6-1+
InChIKeyNKTGBAKJLKTUDG-LZCJLJQNSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline?
The IUPAC name of 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline (CID 107901042) is 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline.
What is the SMILES notation for 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline?
The canonical SMILES for 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline is Cl/C=C/CNc1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline?
The InChIKey is NKTGBAKJLKTUDG-LZCJLJQNSA-N. The full InChI is InChI=1S/C10H11Cl2N/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h1-6,13H,7-8H2/b6-1+.
What are the key properties of 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline?
4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline has a molecular weight of 216.11 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(E)-3-chloroprop-2-enyl]aniline is sourced from PubChem (CID 107901042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).