4-bromo-N-(2-chloroethyl)-2-methoxyaniline

C9H11BrClNO — CID 121473214

IUPAC4-bromo-N-(2-chloroethyl)-2-methoxyaniline
SMILESCOc1cc(Br)ccc1NCCCl
InChIInChI=1S/C9H11BrClNO/c1-13-9-6-7(10)2-3-8(9)12-5-4-11/h2-3,6,12H,4-5H2,1H3
InChIKeyMAQAEXGARJHNTD-UHFFFAOYSA-N
MW264.55 g/mol
LogP3.11
Rot. Bonds4

About 4-bromo-N-(2-chloroethyl)-2-methoxyaniline

4-bromo-N-(2-chloroethyl)-2-methoxyaniline (PubChem CID 121473214) has the molecular formula C9H11BrClNO and a molecular weight of 264.55 g/mol. Its IUPAC name is 4-bromo-N-(2-chloroethyl)-2-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-(2-chloroethyl)-2-methoxyaniline
PubChem CID121473214
Molecular FormulaC9H11BrClNO
Molecular Weight264.55 g/mol
Exact Mass262.97
IUPAC Name4-bromo-N-(2-chloroethyl)-2-methoxyaniline
SMILESCOc1cc(Br)ccc1NCCCl
InChIInChI=1S/C9H11BrClNO/c1-13-9-6-7(10)2-3-8(9)12-5-4-11/h2-3,6,12H,4-5H2,1H3
InChIKeyMAQAEXGARJHNTD-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
4-bromo-2-(2-chloroethoxy)-1-methoxybenzene
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4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
CID 166090636
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
CID 60680640
2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline
CID 115214609
5-bromo-N-(2-chloroethyl)-2-methoxybenzenesulfinamide
CID 169108082
N-(2-chloroethyl)-5-ethyl-2-methoxyaniline
CID 115214591
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
5-bromo-2-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554999
N-(4-bromo-2-methoxyphenyl)-2-hydrazinyl-2-oxoacetamide
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N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoro-2-methoxyaniline
CID 60960603

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloroethyl)-2-methoxyaniline?
The IUPAC name of 4-bromo-N-(2-chloroethyl)-2-methoxyaniline (CID 121473214) is 4-bromo-N-(2-chloroethyl)-2-methoxyaniline.
What is the SMILES notation for 4-bromo-N-(2-chloroethyl)-2-methoxyaniline?
The canonical SMILES for 4-bromo-N-(2-chloroethyl)-2-methoxyaniline is COc1cc(Br)ccc1NCCCl.
What is the InChIKey of 4-bromo-N-(2-chloroethyl)-2-methoxyaniline?
The InChIKey is MAQAEXGARJHNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO/c1-13-9-6-7(10)2-3-8(9)12-5-4-11/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 4-bromo-N-(2-chloroethyl)-2-methoxyaniline?
4-bromo-N-(2-chloroethyl)-2-methoxyaniline has a molecular weight of 264.55 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chloroethyl)-2-methoxyaniline is sourced from PubChem (CID 121473214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).