1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine

C18H22BrN — CID 115849378

IUPAC1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine
SMILESCNC(CCCc1ccccc1)c1cc(C)cc(Br)c1
InChIInChI=1S/C18H22BrN/c1-14-11-16(13-17(19)12-14)18(20-2)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,18,20H,6,9-10H2,1-2H3
InChIKeyPTJDADDOHQLLCV-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.04
Rot. Bonds6

About 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine

1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine (PubChem CID 115849378) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine
PubChem CID115849378
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine
SMILESCNC(CCCc1ccccc1)c1cc(C)cc(Br)c1
InChIInChI=1S/C18H22BrN/c1-14-11-16(13-17(19)12-14)18(20-2)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,18,20H,6,9-10H2,1-2H3
InChIKeyPTJDADDOHQLLCV-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 ≤ 500332.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-dimethyl-4-pyridinyl)-N-methyl-4-phenylbutan-1-amine
CID 107503560
1-(3-bromo-5-methylphenyl)-N-methylheptan-1-amine
CID 115833289
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820343
N-methyl-1-(3-methylphenyl)-3-phenylpropan-1-amine
CID 60818529
1-(2,5-dimethylphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849503
(2S)-2-(3-bromo-5-methylphenyl)-2-(methylamino)ethanol
CID 130641805
1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849363
1-(3-methoxyphenyl)-N-methyl-4-phenylbutan-1-amine
CID 62606227
1-(3,5-dibromophenyl)-4-phenylbutan-1-ol
CID 107978286
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849428
[1-(3-bromophenyl)-4-phenylbutyl]hydrazine
CID 105197868
N-methyl-4-phenyl-1-pyridazin-4-ylbutan-1-amine
CID 105139889

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine (CID 115849378) is 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine is CNC(CCCc1ccccc1)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
The InChIKey is PTJDADDOHQLLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-14-11-16(13-17(19)12-14)18(20-2)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,18,20H,6,9-10H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine?
1-(3-bromo-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine has a molecular weight of 332.29 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-5-methylphenyl)-N-methyl-4-phenylbutan-1-amine is sourced from PubChem (CID 115849378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).