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

C16H23NO3 — CID 171270398

IUPAC4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde
SMILESCO[C@](N)(c1ccc(C=O)cc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H23NO3/c1-20-16(17,14-9-7-12(11-18)8-10-14)15(19)13-5-3-2-4-6-13/h7-11,13,15,19H,2-6,17H2,1H3/t15-,16-/m1/s1
InChIKeyOSOJAAAMORYGIO-HZPDHXFCSA-N
MW277.36 g/mol
LogP2.20
Rot. Bonds5

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

4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde (PubChem CID 171270398) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde
PubChem CID171270398
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde
SMILESCO[C@](N)(c1ccc(C=O)cc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H23NO3/c1-20-16(17,14-9-7-12(11-18)8-10-14)15(19)13-5-3-2-4-6-13/h7-11,13,15,19H,2-6,17H2,1H3/t15-,16-/m1/s1
InChIKeyOSOJAAAMORYGIO-HZPDHXFCSA-N
XLogP2.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.20
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-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264711
4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
CID 171260832
2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264413
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-cyclooctylbenzaldehyde
CID 12923818
4-cycloheptylbenzaldehyde
CID 21484445
4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
CID 131123262
4-(1-cyclopentyl-2,2-difluoroethyl)benzaldehyde
CID 115042518
4-[4-(2-methoxypropan-2-yl)benzoyl]benzaldehyde
CID 145003419
4-(2-cyclohexylpropoxy)-3-methylbenzaldehyde
CID 87224645

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde?
The IUPAC name of 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde (CID 171270398) is 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde.
What is the SMILES notation for 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde?
The canonical SMILES for 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde is CO[C@](N)(c1ccc(C=O)cc1)[C@H](O)C1CCCCC1.
What is the InChIKey of 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde?
The InChIKey is OSOJAAAMORYGIO-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H23NO3/c1-20-16(17,14-9-7-12(11-18)8-10-14)15(19)13-5-3-2-4-6-13/h7-11,13,15,19H,2-6,17H2,1H3/t15-,16-/m1/s1.
What are the key properties of 4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde?
4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde has a molecular weight of 277.36 g/mol, XLogP of 2.20, 5 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-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde is sourced from PubChem (CID 171270398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).