2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline

C14H12Br2ClN — CID 107597207

IUPAC2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2c(Br)cccc2Br)cc1Cl
InChIInChI=1S/C14H12Br2ClN/c1-9-5-6-10(7-13(9)17)8-18-14-11(15)3-2-4-12(14)16/h2-7,18H,8H2,1H3
InChIKeyOQOAQDBRKBCSJD-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.79
Rot. Bonds3

About 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline

2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline (PubChem CID 107597207) has the molecular formula C14H12Br2ClN and a molecular weight of 389.52 g/mol. Its IUPAC name is 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline
PubChem CID107597207
Molecular FormulaC14H12Br2ClN
Molecular Weight389.52 g/mol
Exact Mass386.90
IUPAC Name2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2c(Br)cccc2Br)cc1Cl
InChIInChI=1S/C14H12Br2ClN/c1-9-5-6-10(7-13(9)17)8-18-14-11(15)3-2-4-12(14)16/h2-7,18H,8H2,1H3
InChIKeyOQOAQDBRKBCSJD-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dibromo-N-[(3,4-dichlorophenyl)methyl]aniline
CID 107597647
4-bromo-N-[(3-chloro-4-methylphenyl)methyl]-2,6-difluoroaniline
CID 106816892
N-[(3-chloro-4-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 106816595
N-[(3-chloro-4-methylphenyl)methyl]naphthalen-1-amine
CID 106816010
1-(4-bromophenyl)-N-[(3-chloro-4-methylphenyl)methyl]methanamine
CID 106816098
2,4,6-tribromo-N-[(3,4-dichlorophenyl)methyl]aniline
CID 63425740
2,6-dibromo-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107597110
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
2,6-dichloro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 65468543
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline?
The IUPAC name of 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline (CID 107597207) is 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline is Cc1ccc(CNc2c(Br)cccc2Br)cc1Cl.
What is the InChIKey of 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline?
The InChIKey is OQOAQDBRKBCSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClN/c1-9-5-6-10(7-13(9)17)8-18-14-11(15)3-2-4-12(14)16/h2-7,18H,8H2,1H3.
What are the key properties of 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline?
2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline has a molecular weight of 389.52 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline is sourced from PubChem (CID 107597207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).