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

C10H13BrClN — CID 82122019

IUPAC2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline
SMILESCc1ccc(N(C)CCCl)c(Br)c1
InChIInChI=1S/C10H13BrClN/c1-8-3-4-10(9(11)7-8)13(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyWIRZUNBOFADEKF-UHFFFAOYSA-N
MW262.58 g/mol
LogP3.43
Rot. Bonds3

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

2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline (PubChem CID 82122019) has the molecular formula C10H13BrClN and a molecular weight of 262.58 g/mol. Its IUPAC name is 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline.

Molecular Properties

Compound Name2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline
PubChem CID82122019
Molecular FormulaC10H13BrClN
Molecular Weight262.58 g/mol
Exact Mass260.99
IUPAC Name2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline
SMILESCc1ccc(N(C)CCCl)c(Br)c1
InChIInChI=1S/C10H13BrClN/c1-8-3-4-10(9(11)7-8)13(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyWIRZUNBOFADEKF-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-bromo-N,4-dimethyl-N-(2-piperazin-1-ylethyl)aniline
CID 117029360
4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline
CID 82122021
2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline
CID 122149530
2-bromo-N-(2-bromo-4-methylphenyl)-4-methyl-N-(4-methylphenyl)aniline
CID 122673088
4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde
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2-amino-N-(2-bromo-4-methylphenyl)-N-methylacetamide
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1-N-[2-(2-bromophenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine
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2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine
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N'-(2-chloro-4-methylphenyl)-N-ethyl-N,N'-dimethylethane-1,2-diamine
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3-bromo-N-(2-chloroethyl)-N-methylaniline
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N-(2-chloroethyl)-N,5-dimethylpyridin-2-amine
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CID 102264381

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline?
The IUPAC name of 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline (CID 82122019) is 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline.
What is the SMILES notation for 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline?
The canonical SMILES for 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline is Cc1ccc(N(C)CCCl)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline?
The InChIKey is WIRZUNBOFADEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN/c1-8-3-4-10(9(11)7-8)13(2)6-5-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline?
2-bromo-N-(2-chloroethyl)-N,4-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 2-bromo-N-(2-chloroethyl)-N,4-dimethylaniline is sourced from PubChem (CID 82122019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).