3-bromo-N-(2-chloroethyl)-N-methylaniline

C9H11BrClN — CID 82119005

IUPAC3-bromo-N-(2-chloroethyl)-N-methylaniline
SMILESCN(CCCl)c1cccc(Br)c1
InChIInChI=1S/C9H11BrClN/c1-12(6-5-11)9-4-2-3-8(10)7-9/h2-4,7H,5-6H2,1H3
InChIKeyYLHCYOXSDBAIKM-UHFFFAOYSA-N
MW248.55 g/mol
LogP3.12
Rot. Bonds3

About 3-bromo-N-(2-chloroethyl)-N-methylaniline

3-bromo-N-(2-chloroethyl)-N-methylaniline (PubChem CID 82119005) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is 3-bromo-N-(2-chloroethyl)-N-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(2-chloroethyl)-N-methylaniline
PubChem CID82119005
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC Name3-bromo-N-(2-chloroethyl)-N-methylaniline
SMILESCN(CCCl)c1cccc(Br)c1
InChIInChI=1S/C9H11BrClN/c1-12(6-5-11)9-4-2-3-8(10)7-9/h2-4,7H,5-6H2,1H3
InChIKeyYLHCYOXSDBAIKM-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylaniline
CID 131231741
1-N-(3-bromophenyl)-1-N-methylpentane-1,4-diamine
CID 115203761
4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline
CID 82122021
5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-N-methylaniline
CID 115213189
magnesium;3-bromo-N,N-dimethylaniline;hydride
CID 173417698
3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine
CID 117041027
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
CID 115214767
3-bromo-N-ethyl-N-propylaniline
CID 58544975
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
3-bromo-N,N-bis(2-methoxyethyl)aniline
CID 146003902

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloroethyl)-N-methylaniline?
The IUPAC name of 3-bromo-N-(2-chloroethyl)-N-methylaniline (CID 82119005) is 3-bromo-N-(2-chloroethyl)-N-methylaniline.
What is the SMILES notation for 3-bromo-N-(2-chloroethyl)-N-methylaniline?
The canonical SMILES for 3-bromo-N-(2-chloroethyl)-N-methylaniline is CN(CCCl)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-chloroethyl)-N-methylaniline?
The InChIKey is YLHCYOXSDBAIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN/c1-12(6-5-11)9-4-2-3-8(10)7-9/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-bromo-N-(2-chloroethyl)-N-methylaniline?
3-bromo-N-(2-chloroethyl)-N-methylaniline has a molecular weight of 248.55 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloroethyl)-N-methylaniline is sourced from PubChem (CID 82119005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).