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

C14H23BrN2 — CID 113281322

IUPAC4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline
SMILESCC(N(C)Cc1cc(N)ccc1Br)C(C)(C)C
InChIInChI=1S/C14H23BrN2/c1-10(14(2,3)4)17(5)9-11-8-12(16)6-7-13(11)15/h6-8,10H,9,16H2,1-5H3
InChIKeyKVBMSSUPEYQJNU-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.90
Rot. Bonds3

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

4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline (PubChem CID 113281322) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline
PubChem CID113281322
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline
SMILESCC(N(C)Cc1cc(N)ccc1Br)C(C)(C)C
InChIInChI=1S/C14H23BrN2/c1-10(14(2,3)4)17(5)9-11-8-12(16)6-7-13(11)15/h6-8,10H,9,16H2,1-5H3
InChIKeyKVBMSSUPEYQJNU-UHFFFAOYSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.90
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

4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
CID 82982203
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline
CID 55007073
4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
CID 82981508
4-bromo-3-[2-(dimethylamino)ethyl]aniline
CID 70451093
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-methylphenol
CID 82981814
4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
CID 115297680
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 64769432
4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline
CID 113281319
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 115297660
4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 115297546
4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline
CID 115297795

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline (CID 113281322) is 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline is CC(N(C)Cc1cc(N)ccc1Br)C(C)(C)C.
What is the InChIKey of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline?
The InChIKey is KVBMSSUPEYQJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-10(14(2,3)4)17(5)9-11-8-12(16)6-7-13(11)15/h6-8,10H,9,16H2,1-5H3.
What are the key properties of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline?
4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline has a molecular weight of 299.26 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline is sourced from PubChem (CID 113281322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).