3-bromo-N,N,2-trimethylaniline

C9H12BrN — CID 107640986

IUPAC3-bromo-N,N,2-trimethylaniline
SMILESCc1c(Br)cccc1N(C)C
InChIInChI=1S/C9H12BrN/c1-7-8(10)5-4-6-9(7)11(2)3/h4-6H,1-3H3
InChIKeyPTRNTUVHQOBEAC-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.82
Rot. Bonds1

About 3-bromo-N,N,2-trimethylaniline

3-bromo-N,N,2-trimethylaniline (PubChem CID 107640986) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 3-bromo-N,N,2-trimethylaniline.

Molecular Properties

Compound Name3-bromo-N,N,2-trimethylaniline
PubChem CID107640986
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name3-bromo-N,N,2-trimethylaniline
SMILESCc1c(Br)cccc1N(C)C
InChIInChI=1S/C9H12BrN/c1-7-8(10)5-4-6-9(7)11(2)3/h4-6H,1-3H3
InChIKeyPTRNTUVHQOBEAC-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-bromo-N,N,2-trimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-aminoethyl)-3-bromo-N,N-dimethylaniline
CID 117110973
3-bromo-N,N,2-trimethylbenzenesulfonamide
CID 162727630
2-bromo-N-methyl-N-propan-2-ylaniline
CID 53401387
N-(3-bromo-2-methylphenyl)-N-methylcyclohexanecarboxamide
CID 86681328
N-(3-bromo-2-methylphenyl)-N-(2-hydroxyethyl)acetamide
CID 70935012
3-[2-bromo-6-(dimethylamino)phenyl]propanal
CID 117117777
1-[2-bromo-6-(dimethylamino)phenyl]propan-2-one
CID 117114995
2-amino-1-[2-bromo-6-(dimethylamino)phenyl]ethanol
CID 117115338
2-[3-(dimethylamino)-2-methylphenyl]acetic acid
CID 155670062
2,3-bis(dimethylamino)phenol
CID 22357103
N-(2-bromophenyl)-N-methylhydroxylamine
CID 58554811
3-amino-1-[2-bromo-6-(dimethylamino)phenyl]propan-1-one
CID 115113463

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N,2-trimethylaniline?
The IUPAC name of 3-bromo-N,N,2-trimethylaniline (CID 107640986) is 3-bromo-N,N,2-trimethylaniline.
What is the SMILES notation for 3-bromo-N,N,2-trimethylaniline?
The canonical SMILES for 3-bromo-N,N,2-trimethylaniline is Cc1c(Br)cccc1N(C)C.
What is the InChIKey of 3-bromo-N,N,2-trimethylaniline?
The InChIKey is PTRNTUVHQOBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-7-8(10)5-4-6-9(7)11(2)3/h4-6H,1-3H3.
What are the key properties of 3-bromo-N,N,2-trimethylaniline?
3-bromo-N,N,2-trimethylaniline has a molecular weight of 214.11 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N,2-trimethylaniline is sourced from PubChem (CID 107640986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).