4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline

C10H13BrClN — CID 82122021

IUPAC4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline
SMILESCc1cc(N(C)CCCl)ccc1Br
InChIInChI=1S/C10H13BrClN/c1-8-7-9(3-4-10(8)11)13(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyGVKWMMBJBYQXAR-UHFFFAOYSA-N
MW262.58 g/mol
LogP3.43
Rot. Bonds3

About 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline

4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline (PubChem CID 82122021) has the molecular formula C10H13BrClN and a molecular weight of 262.58 g/mol. Its IUPAC name is 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline
PubChem CID82122021
Molecular FormulaC10H13BrClN
Molecular Weight262.58 g/mol
Exact Mass260.99
IUPAC Name4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline
SMILESCc1cc(N(C)CCCl)ccc1Br
InChIInChI=1S/C10H13BrClN/c1-8-7-9(3-4-10(8)11)13(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyGVKWMMBJBYQXAR-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.58
LogP ≤ 53.43
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

2-(4-bromo-N,3-dimethylanilino)ethanol
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N-(4-bromo-3-methylphenyl)-2-chloro-N-methylacetamide
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3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile
CID 82122945
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CID 82122019
4-bromo-N-(5-chloropentyl)-N,3-dimethylbenzamide
CID 107205681
3-(3-bromo-N,4-dimethylanilino)propan-1-ol
CID 82120880
N'-(3,4-dimethylphenyl)-N,N,N'-trimethylethane-1,2-diamine;ethane
CID 144693045
N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 107083669
N-(bromomethyl)-N,3,4-trimethylaniline
CID 115261662
N-(4-bromo-3-methylphenyl)-N-(2-hydroxyethyl)methanesulfonamide
CID 70935045

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline?
The IUPAC name of 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline (CID 82122021) is 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline.
What is the SMILES notation for 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline?
The canonical SMILES for 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline is Cc1cc(N(C)CCCl)ccc1Br.
What is the InChIKey of 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline?
The InChIKey is GVKWMMBJBYQXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN/c1-8-7-9(3-4-10(8)11)13(2)6-5-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline?
4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline has a molecular weight of 262.58 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline is sourced from PubChem (CID 82122021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).