3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride

C12H17BrClNO3 — CID 171254818

IUPAC3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
SMILESCC(C)C[C@H](N)c1cc(C(=O)O)cc(Br)c1O.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-6(2)3-10(14)8-4-7(12(16)17)5-9(13)11(8)15;/h4-6,10,15H,3,14H2,1-2H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyMRIAFNHXDLHINV-PPHPATTJSA-N
MW338.63 g/mol
LogP3.32
Rot. Bonds4

About 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride

3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride (PubChem CID 171254818) has the molecular formula C12H17BrClNO3 and a molecular weight of 338.63 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
PubChem CID171254818
Molecular FormulaC12H17BrClNO3
Molecular Weight338.63 g/mol
Exact Mass337.01
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
SMILESCC(C)C[C@H](N)c1cc(C(=O)O)cc(Br)c1O.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-6(2)3-10(14)8-4-7(12(16)17)5-9(13)11(8)15;/h4-6,10,15H,3,14H2,1-2H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyMRIAFNHXDLHINV-PPHPATTJSA-N
XLogP3.32
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
2-[(1S)-1-amino-3-methylbutyl]-4,6-dibromophenol
CID 131473324
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid
CID 118096632
4-[(1S)-1-amino-3-methylbutyl]-2,6-dibromophenol
CID 131413389
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
CID 171254794
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1R)-1-amino-3-methylbutyl]-2,4,6-tribromophenol
CID 131530626

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride (CID 171254818) is 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride is CC(C)C[C@H](N)c1cc(C(=O)O)cc(Br)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride?
The InChIKey is MRIAFNHXDLHINV-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16BrNO3.ClH/c1-6(2)3-10(14)8-4-7(12(16)17)5-9(13)11(8)15;/h4-6,10,15H,3,14H2,1-2H3,(H,16,17);1H/t10-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride?
3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride has a molecular weight of 338.63 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171254818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).