1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one

C17H27NO3 — CID 110183311

IUPAC1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one
SMILESCCCCCC(=O)CCNC(C)C(O)c1ccc(O)cc1
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-15(19)11-12-18-13(2)17(21)14-7-9-16(20)10-8-14/h7-10,13,17-18,20-21H,3-6,11-12H2,1-2H3
InChIKeyVUMVTKFKLIANDN-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.94
Rot. Bonds10

About 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one

1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one (PubChem CID 110183311) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one.

Molecular Properties

Compound Name1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one
PubChem CID110183311
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one
SMILESCCCCCC(=O)CCNC(C)C(O)c1ccc(O)cc1
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-15(19)11-12-18-13(2)17(21)14-7-9-16(20)10-8-14/h7-10,13,17-18,20-21H,3-6,11-12H2,1-2H3
InChIKeyVUMVTKFKLIANDN-UHFFFAOYSA-N
XLogP2.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110180211
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
1-(4-methylphenyl)-2-(propylamino)propan-1-ol
CID 82312296
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
2-(butylamino)-1-(4-propan-2-yloxyphenyl)propan-1-ol
CID 82314177
1-(propan-2-ylamino)heptan-3-one
CID 116556374
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
CID 82314646
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423

Frequently Asked Questions

What is the IUPAC name of 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one?
The IUPAC name of 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one (CID 110183311) is 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one.
What is the SMILES notation for 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one?
The canonical SMILES for 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one is CCCCCC(=O)CCNC(C)C(O)c1ccc(O)cc1.
What is the InChIKey of 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one?
The InChIKey is VUMVTKFKLIANDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-4-5-6-15(19)11-12-18-13(2)17(21)14-7-9-16(20)10-8-14/h7-10,13,17-18,20-21H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one?
1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one has a molecular weight of 293.41 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one is sourced from PubChem (CID 110183311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).