2-(2-chloroethyl)-N-methylaniline

C9H12ClN — CID 54331178

IUPAC2-(2-chloroethyl)-N-methylaniline
SMILESCNc1ccccc1CCCl
InChIInChI=1S/C9H12ClN/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,11H,6-7H2,1H3
InChIKeyWPTYSMSJFJMZFT-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.51
Rot. Bonds3

About 2-(2-chloroethyl)-N-methylaniline

2-(2-chloroethyl)-N-methylaniline (PubChem CID 54331178) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 2-(2-chloroethyl)-N-methylaniline.

Molecular Properties

Compound Name2-(2-chloroethyl)-N-methylaniline
PubChem CID54331178
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name2-(2-chloroethyl)-N-methylaniline
SMILESCNc1ccccc1CCCl
InChIInChI=1S/C9H12ClN/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,11H,6-7H2,1H3
InChIKeyWPTYSMSJFJMZFT-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-methylaniline;hydrochloride
CID 67695617
N-methyl-2-(methylaminomethyl)aniline
CID 576504
2-(3,4-dimethylpentyl)-N-methylaniline;ethane
CID 143226091
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
2-hept-6-enyl-N-methylaniline
CID 166715276
2-[(2-bromophenyl)methyl]-N-methylaniline
CID 67799221
1-chloro-2-(2-chloroethyl)benzene
CID 12587535
N-butyl-N-[2-[2-(methylamino)phenyl]ethyl]formamide
CID 143294633
2-(diethylaminomethyl)-N-methylaniline
CID 23009383
3-(chloromethyl)-2-fluoro-N-methylaniline
CID 121314539
2-[(cyclopropylmethylamino)methyl]-N-methylaniline
CID 106703472
[2-(methylamino)phenyl]methanesulfinate
CID 130412847

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-N-methylaniline?
The IUPAC name of 2-(2-chloroethyl)-N-methylaniline (CID 54331178) is 2-(2-chloroethyl)-N-methylaniline.
What is the SMILES notation for 2-(2-chloroethyl)-N-methylaniline?
The canonical SMILES for 2-(2-chloroethyl)-N-methylaniline is CNc1ccccc1CCCl.
What is the InChIKey of 2-(2-chloroethyl)-N-methylaniline?
The InChIKey is WPTYSMSJFJMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,11H,6-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-N-methylaniline?
2-(2-chloroethyl)-N-methylaniline has a molecular weight of 169.65 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-N-methylaniline is sourced from PubChem (CID 54331178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).