4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride

C13H18ClNO3 — CID 171264711

IUPAC4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
SMILESCO[C@@](N)(c1ccc(C=O)cc1)[C@@H](O)C1CC1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-17-13(14,12(16)10-4-5-10)11-6-2-9(8-15)3-7-11;/h2-3,6-8,10,12,16H,4-5,14H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyIQHRTWDZNOSECY-QNTKWALQSA-N
MW271.74 g/mol
LogP1.45
Rot. Bonds5

About 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride

4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride (PubChem CID 171264711) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
PubChem CID171264711
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
SMILESCO[C@@](N)(c1ccc(C=O)cc1)[C@@H](O)C1CC1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-17-13(14,12(16)10-4-5-10)11-6-2-9(8-15)3-7-11;/h2-3,6-8,10,12,16H,4-5,14H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyIQHRTWDZNOSECY-QNTKWALQSA-N
XLogP1.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde
CID 171270398
4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
CID 171260832
4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
CID 171270418
4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
CID 171264747
4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
CID 171260844
4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
CID 171260840
3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
CID 171270831
4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
CID 131123262
4-[4-(2-methoxypropan-2-yl)benzoyl]benzaldehyde
CID 145003419
4-hydroxybenzaldehyde;propan-2-ol
CID 18939132
4-[amino(difluoro)methyl]benzaldehyde
CID 90101220
4-(1,1-diaminopropyl)benzaldehyde
CID 163938145

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
The IUPAC name of 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride (CID 171264711) is 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
The canonical SMILES for 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride is CO[C@@](N)(c1ccc(C=O)cc1)[C@@H](O)C1CC1.Cl.
What is the InChIKey of 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
The InChIKey is IQHRTWDZNOSECY-QNTKWALQSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-17-13(14,12(16)10-4-5-10)11-6-2-9(8-15)3-7-11;/h2-3,6-8,10,12,16H,4-5,14H2,1H3;1H/t12-,13-;/m0./s1.
What are the key properties of 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171264711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).