2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline

C18H22BrN — CID 43762679

IUPAC2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline
SMILESCC(C)(C)CC(Nc1ccccc1Br)c1ccccc1
InChIInChI=1S/C18H22BrN/c1-18(2,3)13-17(14-9-5-4-6-10-14)20-16-12-8-7-11-15(16)19/h4-12,17,20H,13H2,1-3H3
InChIKeyRSBSLXVDUXNOMO-UHFFFAOYSA-N
MW332.29 g/mol
LogP6.04
Rot. Bonds4

About 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline

2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline (PubChem CID 43762679) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline
PubChem CID43762679
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline
SMILESCC(C)(C)CC(Nc1ccccc1Br)c1ccccc1
InChIInChI=1S/C18H22BrN/c1-18(2,3)13-17(14-9-5-4-6-10-14)20-16-12-8-7-11-15(16)19/h4-12,17,20H,13H2,1-3H3
InChIKeyRSBSLXVDUXNOMO-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(2-bromoanilino)-2-phenylethanol
CID 135041919
3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline
CID 63464243
2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882995
N-(3,3-dimethyl-1-phenylbutyl)-2-fluoro-5-methylaniline
CID 43772832
N-(2-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65383219
N-(2-bromophenyl)-1-(4-ethoxyphenyl)ethane-1,2-diamine
CID 65384694
N,1-bis(2-bromophenyl)ethane-1,2-diamine
CID 65384493
3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106427012
2-N-(2-bromophenyl)-4-phenylpentane-1,2-diamine
CID 65385753
2-bromo-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43101763
N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrazol-4-amine
CID 43776931
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473882

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline?
The IUPAC name of 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline (CID 43762679) is 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline.
What is the SMILES notation for 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline?
The canonical SMILES for 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline is CC(C)(C)CC(Nc1ccccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline?
The InChIKey is RSBSLXVDUXNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-18(2,3)13-17(14-9-5-4-6-10-14)20-16-12-8-7-11-15(16)19/h4-12,17,20H,13H2,1-3H3.
What are the key properties of 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline?
2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline has a molecular weight of 332.29 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline is sourced from PubChem (CID 43762679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).