N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine

C15H24BrNO — CID 104624998

IUPACN-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
SMILESCOCCC(C)(C)CNCc1ccc(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-12-5-6-13(14(16)9-12)10-17-11-15(2,3)7-8-18-4/h5-6,9,17H,7-8,10-11H2,1-4H3
InChIKeyDSYPFTAOOMUVBC-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.91
Rot. Bonds7

About N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine

N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine (PubChem CID 104624998) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
PubChem CID104624998
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
SMILESCOCCC(C)(C)CNCc1ccc(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-12-5-6-13(14(16)9-12)10-17-11-15(2,3)7-8-18-4/h5-6,9,17H,7-8,10-11H2,1-4H3
InChIKeyDSYPFTAOOMUVBC-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-methylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460661
1-[(2-bromo-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 84589778
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104624967
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625291
(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 97326368
N-[(2,6-dimethylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625041
N-[(5-bromofuran-2-yl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 103527688
2-fluoro-6-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]aniline
CID 114125884
N-[(2,5-dimethylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204385
N-[(2,3-difluorophenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 113434288
2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-4-methylphenol
CID 103708054
N-[(2-bromo-4-chlorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460580

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine (CID 104624998) is N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine is COCCC(C)(C)CNCc1ccc(C)cc1Br.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine?
The InChIKey is DSYPFTAOOMUVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-12-5-6-13(14(16)9-12)10-17-11-15(2,3)7-8-18-4/h5-6,9,17H,7-8,10-11H2,1-4H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine?
N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 104624998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).