4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride

C14H20ClNO3 — CID 171260832

IUPAC4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
SMILESCl.N[C@](O)(c1ccc(C=O)cc1)[C@@H](O)C1CCCC1
InChIInChI=1S/C14H19NO3.ClH/c15-14(18,13(17)11-3-1-2-4-11)12-7-5-10(9-16)6-8-12;/h5-9,11,13,17-18H,1-4,15H2;1H/t13-,14-;/m0./s1
InChIKeySEYYNLQKGWXSMV-IODNYQNNSA-N
MW285.77 g/mol
LogP1.58
Rot. Bonds4

About 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride

4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride (PubChem CID 171260832) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
PubChem CID171260832
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride
SMILESCl.N[C@](O)(c1ccc(C=O)cc1)[C@@H](O)C1CCCC1
InChIInChI=1S/C14H19NO3.ClH/c15-14(18,13(17)11-3-1-2-4-11)12-7-5-10(9-16)6-8-12;/h5-9,11,13,17-18H,1-4,15H2;1H/t13-,14-;/m0./s1
InChIKeySEYYNLQKGWXSMV-IODNYQNNSA-N
XLogP1.58
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.58
H-Bond Donors ≤ 53
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
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-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
CID 131123262
2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264413
4-(1-cyclopentyl-2,2-difluoroethyl)benzaldehyde
CID 115042518
4-cyclooctylbenzaldehyde
CID 12923818
4-cycloheptylbenzaldehyde
CID 21484445
4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
CID 115049999
3-[cyclobutyl(hydroxy)methyl]benzaldehyde
CID 115018179
4-cyclopentyloxybenzaldehyde
CID 3152724

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride?
The IUPAC name of 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride (CID 171260832) is 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride?
The canonical SMILES for 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride is Cl.N[C@](O)(c1ccc(C=O)cc1)[C@@H](O)C1CCCC1.
What is the InChIKey of 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride?
The InChIKey is SEYYNLQKGWXSMV-IODNYQNNSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c15-14(18,13(17)11-3-1-2-4-11)12-7-5-10(9-16)6-8-12;/h5-9,11,13,17-18H,1-4,15H2;1H/t13-,14-;/m0./s1.
What are the key properties of 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride?
4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1-amino-2-cyclopentyl-1,2-dihydroxyethyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171260832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).