3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline

C19H24BrN — CID 63464243

IUPAC3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline
SMILESCc1ccc(NC(CC(C)(C)C)c2ccccc2)cc1Br
InChIInChI=1S/C19H24BrN/c1-14-10-11-16(12-17(14)20)21-18(13-19(2,3)4)15-8-6-5-7-9-15/h5-12,18,21H,13H2,1-4H3
InChIKeyGJFKXFOWNOOAIT-UHFFFAOYSA-N
MW346.31 g/mol
LogP6.35
Rot. Bonds4

About 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline

3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline (PubChem CID 63464243) has the molecular formula C19H24BrN and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline
PubChem CID63464243
Molecular FormulaC19H24BrN
Molecular Weight346.31 g/mol
Exact Mass345.11
IUPAC Name3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline
SMILESCc1ccc(NC(CC(C)(C)C)c2ccccc2)cc1Br
InChIInChI=1S/C19H24BrN/c1-14-10-11-16(12-17(14)20)21-18(13-19(2,3)4)15-8-6-5-7-9-15/h5-12,18,21H,13H2,1-4H3
InChIKeyGJFKXFOWNOOAIT-UHFFFAOYSA-N
XLogP6.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-4-methyl-N-(1-phenylbutyl)aniline
CID 63463611
3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103464261
2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline
CID 43762679
3-bromo-N-[1-(4-ethylphenyl)propyl]-4-methylaniline
CID 63464250
N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrazol-4-amine
CID 43776931
4-methyl-N-(1-phenylpropyl)-3-(trifluoromethyl)aniline
CID 63455924
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline
CID 43772832
4-methyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
CID 43765835
3-bromo-4-fluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464654
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
1-(3-bromo-4-methylphenyl)-N-(4-bromophenyl)ethane-1,2-diamine
CID 105405065

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline?
The IUPAC name of 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline (CID 63464243) is 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline.
What is the SMILES notation for 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline?
The canonical SMILES for 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline is Cc1ccc(NC(CC(C)(C)C)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline?
The InChIKey is GJFKXFOWNOOAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN/c1-14-10-11-16(12-17(14)20)21-18(13-19(2,3)4)15-8-6-5-7-9-15/h5-12,18,21H,13H2,1-4H3.
What are the key properties of 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline?
3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline has a molecular weight of 346.31 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline is sourced from PubChem (CID 63464243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).