4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde

C13H19NO3 — CID 171270418

IUPAC4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
SMILESCCC[C@@H](O)[C@](N)(OC)c1ccc(C=O)cc1
InChIInChI=1S/C13H19NO3/c1-3-4-12(16)13(14,17-2)11-7-5-10(9-15)6-8-11/h5-9,12,16H,3-4,14H2,1-2H3/t12-,13-/m1/s1
InChIKeyXLBZSCNRJWOZCR-CHWSQXEVSA-N
MW237.30 g/mol
LogP1.42
Rot. Bonds6

About 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde

4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde (PubChem CID 171270418) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
PubChem CID171270418
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
SMILESCCC[C@@H](O)[C@](N)(OC)c1ccc(C=O)cc1
InChIInChI=1S/C13H19NO3/c1-3-4-12(16)13(14,17-2)11-7-5-10(9-15)6-8-11/h5-9,12,16H,3-4,14H2,1-2H3/t12-,13-/m1/s1
InChIKeyXLBZSCNRJWOZCR-CHWSQXEVSA-N
XLogP1.42
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.42
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-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
CID 171264747
4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264711
3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
CID 171270831
4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde
CID 171270398
4-(1,1-diaminopropyl)benzaldehyde
CID 163938145
ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate
CID 171867423
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
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
4-(5-hydroxynonan-5-yl)benzaldehyde
CID 100961929
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
2-ethyl-2-(4-formylphenyl)pentanamide
CID 174749604

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde?
The IUPAC name of 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde (CID 171270418) is 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde.
What is the SMILES notation for 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde?
The canonical SMILES for 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde is CCC[C@@H](O)[C@](N)(OC)c1ccc(C=O)cc1.
What is the InChIKey of 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde?
The InChIKey is XLBZSCNRJWOZCR-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-12(16)13(14,17-2)11-7-5-10(9-15)6-8-11/h5-9,12,16H,3-4,14H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde?
4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde is sourced from PubChem (CID 171270418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).