1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine

C18H22BrN — CID 115849363

IUPAC1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine
SMILESCNC(CCCc1ccccc1)c1cccc(Br)c1C
InChIInChI=1S/C18H22BrN/c1-14-16(11-7-12-17(14)19)18(20-2)13-6-10-15-8-4-3-5-9-15/h3-5,7-9,11-12,18,20H,6,10,13H2,1-2H3
InChIKeyHKVFTACRLURZOJ-UHFFFAOYSA-N
MW332.28 g/mol
LogP5.04
Rot. Bonds6

About 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine

1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine (PubChem CID 115849363) has the molecular formula C18H22BrN and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine
PubChem CID115849363
Molecular FormulaC18H22BrN
Molecular Weight332.28 g/mol
Exact Mass331.09
IUPAC Name1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine
SMILESCNC(CCCc1ccccc1)c1cccc(Br)c1C
InChIInChI=1S/C18H22BrN/c1-14-16(11-7-12-17(14)19)18(20-2)13-6-10-15-8-4-3-5-9-15/h3-5,7-9,11-12,18,20H,6,10,13H2,1-2H3
InChIKeyHKVFTACRLURZOJ-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.28
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373
N-methyl-1-(2-methylsulfanylphenyl)-4-phenylbutan-1-amine
CID 115849651
1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine
CID 104987320
1-(2,5-dimethylphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849503
1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849378
1-(2,4-difluoro-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849318
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849428
1-(3-bromo-2-methylphenyl)-N-methyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105049763
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
1-(3-bromo-2-methylphenyl)-2-ethoxy-N-methylethanamine
CID 105007883
1-(2-methoxy-3-pyridinyl)-N-methyl-4-phenylbutan-1-amine
CID 105139852

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine (CID 115849363) is 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine is CNC(CCCc1ccccc1)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
The InChIKey is HKVFTACRLURZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-14-16(11-7-12-17(14)19)18(20-2)13-6-10-15-8-4-3-5-9-15/h3-5,7-9,11-12,18,20H,6,10,13H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine has a molecular weight of 332.28 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine is sourced from PubChem (CID 115849363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).