N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline

C17H21BrN2O — CID 43792047

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline
SMILESCOc1ccc(CNc2ccccc2CN(C)C)cc1Br
InChIInChI=1S/C17H21BrN2O/c1-20(2)12-14-6-4-5-7-16(14)19-11-13-8-9-17(21-3)15(18)10-13/h4-10,19H,11-12H2,1-3H3
InChIKeyLMNFTDNJXZEHMP-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.13
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline

N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline (PubChem CID 43792047) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline
PubChem CID43792047
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline
SMILESCOc1ccc(CNc2ccccc2CN(C)C)cc1Br
InChIInChI=1S/C17H21BrN2O/c1-20(2)12-14-6-4-5-7-16(14)19-11-13-8-9-17(21-3)15(18)10-13/h4-10,19H,11-12H2,1-3H3
InChIKeyLMNFTDNJXZEHMP-UHFFFAOYSA-N
XLogP4.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline 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-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
2-[(dimethylamino)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936614
2-[(dimethylamino)methyl]-N-[(3-methylphenyl)methyl]aniline
CID 43435902
N-[(3-chloro-4-methylphenyl)methyl]-2-[(dimethylamino)methyl]aniline
CID 106816557
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]aniline
CID 43750090
5-[(dimethylamino)methyl]-2-methoxy-N-[(2-methylphenyl)methyl]aniline
CID 43686508
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
N-[[4-(difluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]aniline
CID 115523780
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline (CID 43792047) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline is COc1ccc(CNc2ccccc2CN(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline?
The InChIKey is LMNFTDNJXZEHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-20(2)12-14-6-4-5-7-16(14)19-11-13-8-9-17(21-3)15(18)10-13/h4-10,19H,11-12H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline has a molecular weight of 349.27 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 43792047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).