3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline

C18H22BrN — CID 107876485

IUPAC3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline
SMILESCc1cc(Br)cc(NCC(c2ccccc2)C(C)C)c1
InChIInChI=1S/C18H22BrN/c1-13(2)18(15-7-5-4-6-8-15)12-20-17-10-14(3)9-16(19)11-17/h4-11,13,18,20H,12H2,1-3H3
InChIKeyCUGCBBOPTDEXFA-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.61
Rot. Bonds5

About 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline

3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline (PubChem CID 107876485) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline
PubChem CID107876485
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline
SMILESCc1cc(Br)cc(NCC(c2ccccc2)C(C)C)c1
InChIInChI=1S/C18H22BrN/c1-13(2)18(15-7-5-4-6-8-15)12-20-17-10-14(3)9-16(19)11-17/h4-11,13,18,20H,12H2,1-3H3
InChIKeyCUGCBBOPTDEXFA-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline
CID 107876350
3,5-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107875822
4-bromo-2,6-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107876218
(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
CID 107583258
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
CID 107583058
3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107876494
[3-[(3-methyl-2-phenylbutyl)amino]phenyl]methanol
CID 107875961
2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107875833
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
CID 102673341
5-methyl-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 113430182
2-fluoro-4-[(3-methyl-2-phenylbutyl)amino]phenol
CID 107876208
2-(3-bromo-5-methylanilino)-1-(3-methoxyphenyl)ethanol
CID 107583297

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline?
The IUPAC name of 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline (CID 107876485) is 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline?
The canonical SMILES for 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline is Cc1cc(Br)cc(NCC(c2ccccc2)C(C)C)c1.
What is the InChIKey of 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline?
The InChIKey is CUGCBBOPTDEXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-13(2)18(15-7-5-4-6-8-15)12-20-17-10-14(3)9-16(19)11-17/h4-11,13,18,20H,12H2,1-3H3.
What are the key properties of 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline?
3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline has a molecular weight of 332.29 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline is sourced from PubChem (CID 107876485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).