1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one

C19H31NO3 — CID 10710924

IUPAC1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3
InChIKeyRYYJCPQBMBOQBN-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.84
Rot. Bonds12

About 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one

1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one (PubChem CID 10710924) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one.

Molecular Properties

Compound Name1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
PubChem CID10710924
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3
InChIKeyRYYJCPQBMBOQBN-UHFFFAOYSA-N
XLogP2.84
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.84
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

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CID 177976
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1-(4-(3-Hydroxypropyl)phenyl)ethanone
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1-(4-((1R,3R)-3-amino-3-(hydroxymethyl)cyclopentyl)phenyl)-5-phenylpentan-1-one
CID 57554850
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
CID 11291218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one?
The IUPAC name of 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one (CID 10710924) is 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one.
What is the SMILES notation for 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one?
The canonical SMILES for 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one?
The InChIKey is RYYJCPQBMBOQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3.
What are the key properties of 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one?
1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one has a molecular weight of 321.46 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one is sourced from PubChem (CID 10710924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).