2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde

C13H19NO3 — CID 171264420

IUPAC2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
SMILESCO[C@@](N)(c1ccccc1C=O)[C@@H](O)C(C)C
InChIInChI=1S/C13H19NO3/c1-9(2)12(16)13(14,17-3)11-7-5-4-6-10(11)8-15/h4-9,12,16H,14H2,1-3H3/t12-,13-/m0/s1
InChIKeyINTQKFCMIJIHOG-STQMWFEESA-N
MW237.30 g/mol
LogP1.27
Rot. Bonds5

About 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde

2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde (PubChem CID 171264420) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde.

Molecular Properties

Compound Name2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
PubChem CID171264420
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
SMILESCO[C@@](N)(c1ccccc1C=O)[C@@H](O)C(C)C
InChIInChI=1S/C13H19NO3/c1-9(2)12(16)13(14,17-3)11-7-5-4-6-10(11)8-15/h4-9,12,16H,14H2,1-3H3/t12-,13-/m0/s1
InChIKeyINTQKFCMIJIHOG-STQMWFEESA-N
XLogP1.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.27
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

2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264413
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
CID 171261429
(2R)-2-amino-2-(2-formylphenyl)-2-methoxyacetonitrile
CID 131174641
2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
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-(2,5-dimethylhexan-2-yl)benzaldehyde
CID 160505669
1-aminopropan-2-ol;2-hydroxy-3-methoxybenzaldehyde
CID 19867153
2-hydroxybenzaldehyde;methanamine
CID 174602056
2-[hydroxy-bis(4-methylphenyl)methyl]benzaldehyde
CID 88982284

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde?
The IUPAC name of 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde (CID 171264420) is 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde.
What is the SMILES notation for 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde?
The canonical SMILES for 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde is CO[C@@](N)(c1ccccc1C=O)[C@@H](O)C(C)C.
What is the InChIKey of 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde?
The InChIKey is INTQKFCMIJIHOG-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)12(16)13(14,17-3)11-7-5-4-6-10(11)8-15/h4-9,12,16H,14H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde?
2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde is sourced from PubChem (CID 171264420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).