2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone

C15H21NO3 — CID 63632491

IUPAC2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCN(CC(=O)c1ccc(O)c(O)c1)CC1CCCC1
InChIInChI=1S/C15H21NO3/c1-16(9-11-4-2-3-5-11)10-15(19)12-6-7-13(17)14(18)8-12/h6-8,11,17-18H,2-5,9-10H2,1H3
InChIKeyKUZJKJXQBVGEOT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.40
Rot. Bonds5

About 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone

2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 63632491) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID63632491
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCN(CC(=O)c1ccc(O)c(O)c1)CC1CCCC1
InChIInChI=1S/C15H21NO3/c1-16(9-11-4-2-3-5-11)10-15(19)12-6-7-13(17)14(18)8-12/h6-8,11,17-18H,2-5,9-10H2,1H3
InChIKeyKUZJKJXQBVGEOT-UHFFFAOYSA-N
XLogP2.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
1-(3,4-dihydroxyphenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]ethanone
CID 62547508
2-[cyclopentylmethyl(methyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 63631436
1-(3-bromo-4-methoxyphenyl)-2-[cyclopentylmethyl(methyl)amino]ethanone
CID 63630548
2-[cyclohexylmethyl(methyl)amino]-1-(4-methoxyphenyl)ethanone
CID 61446447
2-[cyclopentylmethyl(methyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 55248864
1-(3-chloro-4-methoxyphenyl)-2-[cyclobutylmethyl(methyl)amino]ethanone
CID 62860808
2-[cyclopropylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanone
CID 60984494
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60702318
N-(cyclobutylmethyl)-N-ethyl-3,4-dihydroxybenzamide
CID 107728572
1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 43234725
1-(3,4-dimethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63713632

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone (CID 63632491) is 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone is CN(CC(=O)c1ccc(O)c(O)c1)CC1CCCC1.
What is the InChIKey of 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is KUZJKJXQBVGEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16(9-11-4-2-3-5-11)10-15(19)12-6-7-13(17)14(18)8-12/h6-8,11,17-18H,2-5,9-10H2,1H3.
What are the key properties of 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone?
2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 263.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 63632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).