4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one

C20H33NO2 — CID 58507002

IUPAC4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
SMILESCCCCCCCCc1ccc(CCC(=O)C(N)CCO)cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-20(23)19(21)15-16-22/h9-12,19,22H,2-8,13-16,21H2,1H3
InChIKeyXWMOVKDOHUFUMX-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.80
Rot. Bonds13

About 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one

4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one (PubChem CID 58507002) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one.

Molecular Properties

Compound Name4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
PubChem CID58507002
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
SMILESCCCCCCCCc1ccc(CCC(=O)C(N)CCO)cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-20(23)19(21)15-16-22/h9-12,19,22H,2-8,13-16,21H2,1H3
InChIKeyXWMOVKDOHUFUMX-UHFFFAOYSA-N
XLogP3.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608
2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
4-(4-hexylphenyl)butan-2-one
CID 67820742
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate
CID 168924437
[3-amino-5-(4-octylphenyl)pentanoyl]-trihydroxyphosphanium
CID 91932974
3-amino-4-(4-octylanilino)butan-1-ol
CID 45256386
5-amino-5-(4-octylphenyl)pentane-1,3-diol
CID 70232291
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one?
The IUPAC name of 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one (CID 58507002) is 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one.
What is the SMILES notation for 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one?
The canonical SMILES for 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one is CCCCCCCCc1ccc(CCC(=O)C(N)CCO)cc1.
What is the InChIKey of 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one?
The InChIKey is XWMOVKDOHUFUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-20(23)19(21)15-16-22/h9-12,19,22H,2-8,13-16,21H2,1H3.
What are the key properties of 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one?
4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one has a molecular weight of 319.49 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one is sourced from PubChem (CID 58507002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).