4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride

C10H14ClNO3 — CID 171217673

IUPAC4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO3.ClH/c11-9(5-6-12)7-1-3-8(4-2-7)10(13)14;/h1-4,9,12H,5-6,11H2,(H,13,14);1H/t9-;/m0./s1
InChIKeyFDBQZWUJFLEIFG-FVGYRXGTSA-N
MW231.68 g/mol
LogP1.19
Rot. Bonds4

About 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride

4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride (PubChem CID 171217673) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
PubChem CID171217673
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO3.ClH/c11-9(5-6-12)7-1-3-8(4-2-7)10(13)14;/h1-4,9,12H,5-6,11H2,(H,13,14);1H/t9-;/m0./s1
InChIKeyFDBQZWUJFLEIFG-FVGYRXGTSA-N
XLogP1.19
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-amino-3-hydroxypropyl)phenyl]ethanone;hydrochloride
CID 170874850
1-[4-(1-amino-3-hydroxypropyl)phenyl]ethanone
CID 170874851
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
CID 171198139
4-(1-amino-5-methylhexyl)benzoic acid
CID 67326826
4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoic acid;hydrochloride
CID 171198138
3-amino-3-(4-phenylphenyl)propan-1-ol;hydrochloride
CID 170874439
(3R)-3-amino-3-(4-aminophenyl)propan-1-ol
CID 25417365
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
3-amino-3-(4-chlorophenyl)propan-1-ol
CID 17039435
3-amino-3-[4-(4-methylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170875108
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride (CID 171217673) is 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride is Cl.N[C@@H](CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride?
The InChIKey is FDBQZWUJFLEIFG-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c11-9(5-6-12)7-1-3-8(4-2-7)10(13)14;/h1-4,9,12H,5-6,11H2,(H,13,14);1H/t9-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride?
4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171217673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).