3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline

C18H22BrNO — CID 82860561

IUPAC3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline
SMILESCOc1cc(Br)cc(NC(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C18H22BrNO/c1-13(2)9-18(14-7-5-4-6-8-14)20-16-10-15(19)11-17(12-16)21-3/h4-8,10-13,18,20H,9H2,1-3H3
InChIKeyPBWXCYSLZYAVAK-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.66
Rot. Bonds6

About 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline

3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 82860561) 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-1-phenylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID82860561
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline
SMILESCOc1cc(Br)cc(NC(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C18H22BrNO/c1-13(2)9-18(14-7-5-4-6-8-14)20-16-10-15(19)11-17(12-16)21-3/h4-8,10-13,18,20H,9H2,1-3H3
InChIKeyPBWXCYSLZYAVAK-UHFFFAOYSA-N
XLogP5.66
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 ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-bromo-5-methoxyanilino)propyl]phenol
CID 82857921
3-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)aniline
CID 107876350
3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline
CID 115994440
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline
CID 107618717
3-[1-(3-bromo-5-methoxyanilino)ethyl]phenol
CID 82857287
3-bromo-N-[1-(furan-2-yl)propyl]-5-methoxyaniline
CID 82858067
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809
3-bromo-N-[1-(furan-2-yl)ethyl]-5-methoxyaniline
CID 82858224
3-ethyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43102819

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline (CID 82860561) is 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline is COc1cc(Br)cc(NC(CC(C)C)c2ccccc2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is PBWXCYSLZYAVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-13(2)9-18(14-7-5-4-6-8-14)20-16-10-15(19)11-17(12-16)21-3/h4-8,10-13,18,20H,9H2,1-3H3.
What are the key properties of 3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline?
3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 348.28 g/mol, XLogP of 5.66, 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-1-phenylbutyl)aniline is sourced from PubChem (CID 82860561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).