4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline

C14H13BrClNO — CID 166090636

IUPAC4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
SMILESCOc1cc(Br)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H13BrClNO/c1-18-14-8-11(15)5-6-13(14)17-9-10-3-2-4-12(16)7-10/h2-8,17H,9H2,1H3
InChIKeyNPSQKEBZQSRJOB-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.72
Rot. Bonds4

About 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline

4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline (PubChem CID 166090636) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
PubChem CID166090636
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
SMILESCOc1cc(Br)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H13BrClNO/c1-18-14-8-11(15)5-6-13(14)17-9-10-3-2-4-12(16)7-10/h2-8,17H,9H2,1H3
InChIKeyNPSQKEBZQSRJOB-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
N-[(3-chlorophenyl)methyl]-5-methoxy-2-methylpyridin-4-amine
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4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
N-[(3-chlorophenyl)methyl]-2-methoxy-5-phenylaniline
CID 2245086
5-bromo-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286219
1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259169
2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865901
N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline
CID 43230231
4-bromo-N-(2-chloroethyl)-2-methoxyaniline
CID 121473214
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline?
The IUPAC name of 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline (CID 166090636) is 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline is COc1cc(Br)ccc1NCc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline?
The InChIKey is NPSQKEBZQSRJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-18-14-8-11(15)5-6-13(14)17-9-10-3-2-4-12(16)7-10/h2-8,17H,9H2,1H3.
What are the key properties of 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline?
4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline has a molecular weight of 326.62 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline is sourced from PubChem (CID 166090636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).