N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline

C15H15BrClN — CID 164602194

IUPACN-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline
SMILESCc1ccc(N(C)c2cccc(CBr)c2)c(Cl)c1
InChIInChI=1S/C15H15BrClN/c1-11-6-7-15(14(17)8-11)18(2)13-5-3-4-12(9-13)10-16/h3-9H,10H2,1-2H3
InChIKeyNRNKIBADIFGROR-UHFFFAOYSA-N
MW324.65 g/mol
LogP5.31
Rot. Bonds3

About N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline

N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline (PubChem CID 164602194) has the molecular formula C15H15BrClN and a molecular weight of 324.65 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline
PubChem CID164602194
Molecular FormulaC15H15BrClN
Molecular Weight324.65 g/mol
Exact Mass323.01
IUPAC NameN-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline
SMILESCc1ccc(N(C)c2cccc(CBr)c2)c(Cl)c1
InChIInChI=1S/C15H15BrClN/c1-11-6-7-15(14(17)8-11)18(2)13-5-3-4-12(9-13)10-16/h3-9H,10H2,1-2H3
InChIKeyNRNKIBADIFGROR-UHFFFAOYSA-N
XLogP5.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.65
LogP ≤ 55.31
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

3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
CID 107083043
4-(2-aminoethyl)-2-chloro-N-methyl-N-(3-methylphenyl)aniline
CID 81166461
2-chloro-N,N,4-trimethylaniline
CID 4099980
3-chloro-4-(N,3-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984280
2-chloro-4-N,5-dimethyl-4-N-(3-methylphenyl)benzene-1,4-diamine
CID 113334304
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(3-methylphenyl)aniline
CID 107082587
[3-chloro-4-(3-methoxy-N-methylanilino)phenyl]methanol
CID 81151607
4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 107080889
2-(aminomethyl)-N,4-dimethyl-N-(3-methylphenyl)aniline
CID 114016646
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline?
The IUPAC name of N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline (CID 164602194) is N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline is Cc1ccc(N(C)c2cccc(CBr)c2)c(Cl)c1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline?
The InChIKey is NRNKIBADIFGROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN/c1-11-6-7-15(14(17)8-11)18(2)13-5-3-4-12(9-13)10-16/h3-9H,10H2,1-2H3.
What are the key properties of N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline?
N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline has a molecular weight of 324.65 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline is sourced from PubChem (CID 164602194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).