3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline

C13H21BrN2 — CID 60790711

IUPAC3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline
SMILESCCC(C)CN(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H21BrN2/c1-4-10(2)8-16(3)9-11-5-6-12(15)7-13(11)14/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyTYNMVJLYNAIZTM-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.51
Rot. Bonds5

About 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline

3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline (PubChem CID 60790711) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline
PubChem CID60790711
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC Name3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline
SMILESCCC(C)CN(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H21BrN2/c1-4-10(2)8-16(3)9-11-5-6-12(15)7-13(11)14/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyTYNMVJLYNAIZTM-UHFFFAOYSA-N
XLogP3.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-4-[[methyl(2-methylbutyl)amino]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

3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline
CID 63983056
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591
3-bromo-4-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 65483308
N-[(3-bromophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 55136782
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420019
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
N-[(4-amino-2-bromophenyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 55004493
1-(3-aminophenyl)-2-[methyl(2-methylbutyl)amino]ethanol
CID 62265077
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N,2-dimethylbutan-1-amine
CID 107113089

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline?
The IUPAC name of 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline (CID 60790711) is 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline.
What is the SMILES notation for 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline?
The canonical SMILES for 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline is CCC(C)CN(C)Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline?
The InChIKey is TYNMVJLYNAIZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-4-10(2)8-16(3)9-11-5-6-12(15)7-13(11)14/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline?
3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline has a molecular weight of 285.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline is sourced from PubChem (CID 60790711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).