3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride

C14H19BrClNO3 — CID 171255082

IUPAC3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(C(=O)O)c1O)C1CCCCC1
InChIInChI=1S/C14H18BrNO3.ClH/c15-9-6-10(13(17)11(7-9)14(18)19)12(16)8-4-2-1-3-5-8;/h6-8,12,17H,1-5,16H2,(H,18,19);1H/t12-;/m0./s1
InChIKeyUVDGYYYZEYBXRQ-YDALLXLXSA-N
MW364.67 g/mol
LogP3.85
Rot. Bonds3

About 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride

3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171255082) has the molecular formula C14H19BrClNO3 and a molecular weight of 364.67 g/mol. Its IUPAC name is 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171255082
Molecular FormulaC14H19BrClNO3
Molecular Weight364.67 g/mol
Exact Mass363.02
IUPAC Name3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(C(=O)O)c1O)C1CCCCC1
InChIInChI=1S/C14H18BrNO3.ClH/c15-9-6-10(13(17)11(7-9)14(18)19)12(16)8-4-2-1-3-5-8;/h6-8,12,17H,1-5,16H2,(H,18,19);1H/t12-;/m0./s1
InChIKeyUVDGYYYZEYBXRQ-YDALLXLXSA-N
XLogP3.85
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 53.85
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-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255080
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171258421
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
CID 171254794
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171255082) is 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is Cl.N[C@H](c1cc(Br)cc(C(=O)O)c1O)C1CCCCC1.
What is the InChIKey of 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is UVDGYYYZEYBXRQ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18BrNO3.ClH/c15-9-6-10(13(17)11(7-9)14(18)19)12(16)8-4-2-1-3-5-8;/h6-8,12,17H,1-5,16H2,(H,18,19);1H/t12-;/m0./s1.
What are the key properties of 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 364.67 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171255082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).