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

C18H22BrNO — CID 107876350

IUPAC3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline
SMILESCOc1cc(Br)cc(NCC(c2ccccc2)C(C)C)c1
InChIInChI=1S/C18H22BrNO/c1-13(2)18(14-7-5-4-6-8-14)12-20-16-9-15(19)10-17(11-16)21-3/h4-11,13,18,20H,12H2,1-3H3
InChIKeyVBMKCIRWGVCOHF-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.31
Rot. Bonds6

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

3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline (PubChem CID 107876350) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline
PubChem CID107876350
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline
SMILESCOc1cc(Br)cc(NCC(c2ccccc2)C(C)C)c1
InChIInChI=1S/C18H22BrNO/c1-13(2)18(14-7-5-4-6-8-14)12-20-16-9-15(19)10-17(11-16)21-3/h4-11,13,18,20H,12H2,1-3H3
InChIKeyVBMKCIRWGVCOHF-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107876485
N'-(3-bromo-5-methoxyphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442609
3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline
CID 82860561
3,5-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107875822
4-bromo-2,6-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107876218
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
3-bromo-5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 82861158
2-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46447047
[3-[(3-methyl-2-phenylbutyl)amino]phenyl]methanol
CID 107875961
N-(3-bromo-5-methoxyphenyl)benzamide
CID 82860164
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
2-(3-bromo-5-methylanilino)-1-(3-methoxyphenyl)ethanol
CID 107583297

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline?
The IUPAC name of 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline (CID 107876350) is 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline is COc1cc(Br)cc(NCC(c2ccccc2)C(C)C)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline?
The InChIKey is VBMKCIRWGVCOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-13(2)18(14-7-5-4-6-8-14)12-20-16-9-15(19)10-17(11-16)21-3/h4-11,13,18,20H,12H2,1-3H3.
What are the key properties of 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline?
3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline has a molecular weight of 348.28 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline is sourced from PubChem (CID 107876350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).