4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride

C12H18ClNO3 — CID 171260840

IUPAC4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
SMILESCC(C)[C@H](O)[C@@](N)(O)c1ccc(C=O)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-8(2)11(15)12(13,16)10-5-3-9(7-14)4-6-10;/h3-8,11,15-16H,13H2,1-2H3;1H/t11-,12-;/m0./s1
InChIKeyYYNUXRJYBALXAK-FXMYHANSSA-N
MW259.73 g/mol
LogP1.04
Rot. Bonds4

About 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride

4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride (PubChem CID 171260840) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
PubChem CID171260840
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
SMILESCC(C)[C@H](O)[C@@](N)(O)c1ccc(C=O)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-8(2)11(15)12(13,16)10-5-3-9(7-14)4-6-10;/h3-8,11,15-16H,13H2,1-2H3;1H/t11-,12-;/m0./s1
InChIKeyYYNUXRJYBALXAK-FXMYHANSSA-N
XLogP1.04
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.04
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

4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
CID 171260844
4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
CID 131123262
4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
CID 171260832
4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264711
4-hydroxybenzaldehyde;propan-2-ol
CID 18939132
4-[amino(difluoro)methyl]benzaldehyde
CID 90101220
4-(1,1-diaminopropyl)benzaldehyde
CID 163938145
4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
CID 171264747
4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
CID 171270418
3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride
CID 171270233
4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde
CID 171191274
ethane;4-ethenylbenzaldehyde;methanol
CID 145257889

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride?
The IUPAC name of 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride (CID 171260840) is 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride?
The canonical SMILES for 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride is CC(C)[C@H](O)[C@@](N)(O)c1ccc(C=O)cc1.Cl.
What is the InChIKey of 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride?
The InChIKey is YYNUXRJYBALXAK-FXMYHANSSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-8(2)11(15)12(13,16)10-5-3-9(7-14)4-6-10;/h3-8,11,15-16H,13H2,1-2H3;1H/t11-,12-;/m0./s1.
What are the key properties of 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride?
4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171260840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).