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

C13H21BrN2 — CID 63983056

IUPAC3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline
SMILESCCC(C)(C)N(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H21BrN2/c1-5-13(2,3)16(4)9-10-6-7-11(15)8-12(10)14/h6-8H,5,9,15H2,1-4H3
InChIKeyQMZNRKYPCFBPGI-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.65
Rot. Bonds4

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

3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline (PubChem CID 63983056) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline
PubChem CID63983056
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC Name3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline
SMILESCCC(C)(C)N(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H21BrN2/c1-5-13(2,3)16(4)9-10-6-7-11(15)8-12(10)14/h6-8H,5,9,15H2,1-4H3
InChIKeyQMZNRKYPCFBPGI-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline
CID 60790711
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
2-[(2-bromo-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882400
N-[(4-amino-2-bromophenyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 55004493
2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60792944
3-bromo-4-butylaniline
CID 126973176
2-[(4-amino-2-bromophenyl)methyl-ethylamino]acetamide
CID 103101438
N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine
CID 60790714
3-bromo-4-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 65483308
3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
CID 62003155
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline (CID 63983056) is 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline is CCC(C)(C)N(C)Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline?
The InChIKey is QMZNRKYPCFBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-5-13(2,3)16(4)9-10-6-7-11(15)8-12(10)14/h6-8H,5,9,15H2,1-4H3.
What are the key properties of 3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline?
3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline has a molecular weight of 285.23 g/mol, XLogP of 3.65, 4 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-methylbutan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 63983056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).