2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride

C10H14ClNO3 — CID 171261429

IUPAC2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
SMILESC[C@H](O)[C@@](N)(O)c1ccccc1C=O.Cl
InChIInChI=1S/C10H13NO3.ClH/c1-7(13)10(11,14)9-5-3-2-4-8(9)6-12;/h2-7,13-14H,11H2,1H3;1H/t7-,10+;/m0./s1
InChIKeyPEGYLSQPYHIJNN-XQRIHRDZSA-N
MW231.68 g/mol
LogP0.41
Rot. Bonds3

About 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride

2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride (PubChem CID 171261429) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
PubChem CID171261429
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
SMILESC[C@H](O)[C@@](N)(O)c1ccccc1C=O.Cl
InChIInChI=1S/C10H13NO3.ClH/c1-7(13)10(11,14)9-5-3-2-4-8(9)6-12;/h2-7,13-14H,11H2,1H3;1H/t7-,10+;/m0./s1
InChIKeyPEGYLSQPYHIJNN-XQRIHRDZSA-N
XLogP0.41
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
CID 171264420
3-(2-formylphenyl)-2,3,3-trihydroxypropanamide
CID 171869377
2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
CID 131098097
2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde
CID 131172309
2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264413
2-[hydroxy-bis(4-methylphenyl)methyl]benzaldehyde
CID 88982284
2-(2,5-dimethylhexan-2-yl)benzaldehyde
CID 160505669
(2R)-2-amino-2-(2-formylphenyl)-2-methoxyacetonitrile
CID 131174641
(2R)-2-amino-2-(2-ethenylphenyl)propanoic acid
CID 130657894
2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde
CID 115031453

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride?
The IUPAC name of 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride (CID 171261429) is 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride?
The canonical SMILES for 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride is C[C@H](O)[C@@](N)(O)c1ccccc1C=O.Cl.
What is the InChIKey of 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride?
The InChIKey is PEGYLSQPYHIJNN-XQRIHRDZSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c1-7(13)10(11,14)9-5-3-2-4-8(9)6-12;/h2-7,13-14H,11H2,1H3;1H/t7-,10+;/m0./s1.
What are the key properties of 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride?
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171261429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).