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

C15H22ClNO3 — CID 171264413

IUPAC2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
SMILESCO[C@@](N)(c1ccccc1C=O)[C@@H](O)C1CCCC1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-19-15(16,14(18)11-6-2-3-7-11)13-9-5-4-8-12(13)10-17;/h4-5,8-11,14,18H,2-3,6-7,16H2,1H3;1H/t14-,15-;/m0./s1
InChIKeyYRYAZNNCGVKAOU-YYLIZZNMSA-N
MW299.80 g/mol
LogP2.23
Rot. Bonds5

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

2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride (PubChem CID 171264413) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
PubChem CID171264413
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
SMILESCO[C@@](N)(c1ccccc1C=O)[C@@H](O)C1CCCC1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-19-15(16,14(18)11-6-2-3-7-11)13-9-5-4-8-12(13)10-17;/h4-5,8-11,14,18H,2-3,6-7,16H2,1H3;1H/t14-,15-;/m0./s1
InChIKeyYRYAZNNCGVKAOU-YYLIZZNMSA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.23
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-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264711
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
CID 171261429
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
CID 171260832
2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
CID 131098097
2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde
CID 131172309
1-cyclopentyl-2-methoxy-2-phenylethanol
CID 116756943
methyl 2-amino-3-cyclohexyl-3-phenylpropanoate;hydrochloride
CID 175237922
2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde
CID 115031452
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
The IUPAC name of 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride (CID 171264413) is 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
The canonical SMILES for 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride is CO[C@@](N)(c1ccccc1C=O)[C@@H](O)C1CCCC1.Cl.
What is the InChIKey of 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
The InChIKey is YRYAZNNCGVKAOU-YYLIZZNMSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-19-15(16,14(18)11-6-2-3-7-11)13-9-5-4-8-12(13)10-17;/h4-5,8-11,14,18H,2-3,6-7,16H2,1H3;1H/t14-,15-;/m0./s1.
What are the key properties of 2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride?
2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.23, 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-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171264413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).