2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline

C16H17BrClN — CID 114067697

IUPAC2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline
SMILESCc1ccccc1CN(C)c1c(Cl)cccc1CBr
InChIInChI=1S/C16H17BrClN/c1-12-6-3-4-7-14(12)11-19(2)16-13(10-17)8-5-9-15(16)18/h3-9H,10-11H2,1-2H3
InChIKeyIHILGIZEMRWHGT-UHFFFAOYSA-N
MW338.68 g/mol
LogP5.18
Rot. Bonds4

About 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline

2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline (PubChem CID 114067697) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline
PubChem CID114067697
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC Name2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline
SMILESCc1ccccc1CN(C)c1c(Cl)cccc1CBr
InChIInChI=1S/C16H17BrClN/c1-12-6-3-4-7-14(12)11-19(2)16-13(10-17)8-5-9-15(16)18/h3-9H,10-11H2,1-2H3
InChIKeyIHILGIZEMRWHGT-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.68
LogP ≤ 55.18
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

1-N,2-N,3-trimethyl-2-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 144839096
3-chloro-2-N-ethyl-2-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 43587735
2-(aminomethyl)-6-chloro-N-methyl-N-[(2-methylfuran-3-yl)methyl]aniline
CID 114068254
N,N,N',N'-tetrakis[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 86028064
[3-chloro-4-[methyl-[(2-methylphenyl)methyl]amino]phenyl]methanol
CID 81151392
2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline
CID 114067889
3,5-dichloro-6-N-methyl-6-N-[(2-methylphenyl)methyl]pyridine-2,6-diamine
CID 102756512
2-N-[(2-bromophenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 113333707
2-chloro-N,6-dimethyl-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 62481777
1-bromo-N-[(2,3-dichlorophenyl)methyl]-N-methylpropan-2-amine
CID 107310059
2-(bromomethyl)-N-ethyl-6-methyl-N-oxidoaniline
CID 163584089
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 28894681

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline?
The IUPAC name of 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline (CID 114067697) is 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline?
The canonical SMILES for 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline is Cc1ccccc1CN(C)c1c(Cl)cccc1CBr.
What is the InChIKey of 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline?
The InChIKey is IHILGIZEMRWHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c1-12-6-3-4-7-14(12)11-19(2)16-13(10-17)8-5-9-15(16)18/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline?
2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline has a molecular weight of 338.68 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline is sourced from PubChem (CID 114067697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).