3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol

C11H16BrNO — CID 131009992

IUPAC3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol
SMILESCCC(C)[C@H](N)c1cc(O)ccc1Br
InChIInChI=1S/C11H16BrNO/c1-3-7(2)11(13)9-6-8(14)4-5-10(9)12/h4-7,11,14H,3,13H2,1-2H3/t7?,11-/m0/s1
InChIKeyHMZVGSFYAXYYSC-QRIDDKLISA-N
MW258.16 g/mol
LogP3.20
Rot. Bonds3

About 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol

3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol (PubChem CID 131009992) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol
PubChem CID131009992
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol
SMILESCCC(C)[C@H](N)c1cc(O)ccc1Br
InChIInChI=1S/C11H16BrNO/c1-3-7(2)11(13)9-6-8(14)4-5-10(9)12/h4-7,11,14H,3,13H2,1-2H3/t7?,11-/m0/s1
InChIKeyHMZVGSFYAXYYSC-QRIDDKLISA-N
XLogP3.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
CID 130988997
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
3-[(1S)-1-aminopentyl]-4-bromophenol
CID 171223086
1-(2,4-dibromophenyl)-2-methylbutan-1-amine
CID 107946440
2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
CID 171198644
3-[(1R)-1-amino-2-hydroxyethyl]-4-bromophenol
CID 66515055
3-[(1S)-1-amino-2-hydroxyethyl]-4-bromophenol;hydrochloride
CID 171203542
1-(2-bromo-4-methoxyphenyl)-2-methylbutan-1-amine
CID 60786291
3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
CID 171223095
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171867406
1-(4-bromo-2-methylphenyl)-2-methylbutan-1-amine
CID 105017362

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol?
The IUPAC name of 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol (CID 131009992) is 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol.
What is the SMILES notation for 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol?
The canonical SMILES for 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol is CCC(C)[C@H](N)c1cc(O)ccc1Br.
What is the InChIKey of 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol?
The InChIKey is HMZVGSFYAXYYSC-QRIDDKLISA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-7(2)11(13)9-6-8(14)4-5-10(9)12/h4-7,11,14H,3,13H2,1-2H3/t7?,11-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol?
3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol has a molecular weight of 258.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol is sourced from PubChem (CID 131009992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).