1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one

C13H19NO2 — CID 59150771

IUPAC1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one
SMILESCNCCCCC(=O)c1ccccc1CO
InChIInChI=1S/C13H19NO2/c1-14-9-5-4-8-13(16)12-7-3-2-6-11(12)10-15/h2-3,6-7,14-15H,4-5,8-10H2,1H3
InChIKeySVSKJYQTBYOXHF-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.75
Rot. Bonds7

About 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one

1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one (PubChem CID 59150771) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one
PubChem CID59150771
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one
SMILESCNCCCCC(=O)c1ccccc1CO
InChIInChI=1S/C13H19NO2/c1-14-9-5-4-8-13(16)12-7-3-2-6-11(12)10-15/h2-3,6-7,14-15H,4-5,8-10H2,1H3
InChIKeySVSKJYQTBYOXHF-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(methylamino)ethyl]phenyl]hex-5-en-1-one
CID 116613275
4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613249
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
6-[[2-[2-(methylamino)ethyl]benzoyl]amino]hexanoic acid
CID 104547644
1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one
CID 116555585
1-(2-ethylphenyl)pentan-1-one;pentane
CID 142147591
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
4-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275
2-[2-(methylamino)ethyl]benzamide
CID 69094527
N-methyl-2-[2-(methylamino)ethyl]-N-[3-(methylamino)propyl]benzamide
CID 104548124
N-[5-(2-hydroxyphenyl)-5-oxopentyl]acetamide
CID 70466326
3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one (CID 59150771) is 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one is CNCCCCC(=O)c1ccccc1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one?
The InChIKey is SVSKJYQTBYOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-14-9-5-4-8-13(16)12-7-3-2-6-11(12)10-15/h2-3,6-7,14-15H,4-5,8-10H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one?
1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one is sourced from PubChem (CID 59150771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).