1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol

C9H15NO2 — CID 163719227

IUPAC1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol
SMILESCC(O)C1=CC[C@H](NCO)C=C1
InChIInChI=1S/C9H15NO2/c1-7(12)8-2-4-9(5-3-8)10-6-11/h2-4,7,9-12H,5-6H2,1H3/t7?,9-/m1/s1
InChIKeyKQBJUYUOBLBAHI-NHSZFOGYSA-N
MW169.22 g/mol
LogP0.16
Rot. Bonds3

About 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol

1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol (PubChem CID 163719227) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol.

Molecular Properties

Compound Name1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol
PubChem CID163719227
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol
SMILESCC(O)C1=CC[C@H](NCO)C=C1
InChIInChI=1S/C9H15NO2/c1-7(12)8-2-4-9(5-3-8)10-6-11/h2-4,7,9-12H,5-6H2,1H3/t7?,9-/m1/s1
InChIKeyKQBJUYUOBLBAHI-NHSZFOGYSA-N
XLogP0.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)ethanol
CID 20196370
1-Cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)ethanol
CID 20467338
1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)propan-1-ol
CID 53704283
6-(2-Hydroxyethylamino)-6-methylcyclohexa-2,4-dien-1-ol
CID 69104269
6-(1-Hydroxyethylamino)-6-methylcyclohexa-2,4-dien-1-ol
CID 69347884
6-(1-Hydroxypropylamino)-6-methylcyclohexa-2,4-dien-1-ol
CID 69575622
6-(3-Hydroxypropylamino)-6-methylcyclohexa-2,4-dien-1-ol
CID 69714727
6-Amino-3-ethylcyclohexa-2,4-dien-1-ol
CID 70212276
Amino-[4-(ethylamino)cyclohexa-1,5-dien-1-yl]methanol
CID 70668155
(3-Aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol
CID 70892384
(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide
CID 70892537
3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol
CID 89038629

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol?
The IUPAC name of 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol (CID 163719227) is 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol.
What is the SMILES notation for 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol?
The canonical SMILES for 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol is CC(O)C1=CC[C@H](NCO)C=C1.
What is the InChIKey of 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol?
The InChIKey is KQBJUYUOBLBAHI-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(12)8-2-4-9(5-3-8)10-6-11/h2-4,7,9-12H,5-6H2,1H3/t7?,9-/m1/s1.
What are the key properties of 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol?
1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol has a molecular weight of 169.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(hydroxymethylamino)cyclohexa-1,5-dien-1-yl]ethanol is sourced from PubChem (CID 163719227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).