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

C13H20ClNO3 — CID 171260844

IUPAC4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@@](N)(O)c1ccc(C=O)cc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-12(2,3)11(16)13(14,17)10-6-4-9(8-15)5-7-10;/h4-8,11,16-17H,14H2,1-3H3;1H/t11-,13-;/m0./s1
InChIKeyTZDKJJARPBEHMC-JZKFLRDJSA-N
MW273.76 g/mol
LogP1.43
Rot. Bonds3

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

4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride (PubChem CID 171260844) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
PubChem CID171260844
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@@](N)(O)c1ccc(C=O)cc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-12(2,3)11(16)13(14,17)10-6-4-9(8-15)5-7-10;/h4-8,11,16-17H,14H2,1-3H3;1H/t11-,13-;/m0./s1
InChIKeyTZDKJJARPBEHMC-JZKFLRDJSA-N
XLogP1.43
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.43
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-methylbutyl]benzaldehyde;hydrochloride
CID 171260840
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-(2-aminopent-4-en-2-yl)benzaldehyde
CID 145484483
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264711
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
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-3,3-dimethylbutyl]benzaldehyde;hydrochloride?
The IUPAC name of 4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride (CID 171260844) is 4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride?
The canonical SMILES for 4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride is CC(C)(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-3,3-dimethylbutyl]benzaldehyde;hydrochloride?
The InChIKey is TZDKJJARPBEHMC-JZKFLRDJSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-12(2,3)11(16)13(14,17)10-6-4-9(8-15)5-7-10;/h4-8,11,16-17H,14H2,1-3H3;1H/t11-,13-;/m0./s1.
What are the key properties of 4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride?
4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 1.43, 3 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-3,3-dimethylbutyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171260844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).