2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone

C13H22N2O — CID 61428682

IUPAC2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
SMILESCC(C)CCN(C)CC(=O)c1ccn(C)c1
InChIInChI=1S/C13H22N2O/c1-11(2)5-7-15(4)10-13(16)12-6-8-14(3)9-12/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyGWHDMVCDYFGWEB-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.19
Rot. Bonds6

About 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone

2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 61428682) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID61428682
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
SMILESCC(C)CCN(C)CC(=O)c1ccn(C)c1
InChIInChI=1S/C13H22N2O/c1-11(2)5-7-15(4)10-13(16)12-6-8-14(3)9-12/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyGWHDMVCDYFGWEB-UHFFFAOYSA-N
XLogP2.19
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(propyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 43795621
2-[(4-bromophenyl)methyl-methylamino]-1-(1-methylpyrrol-3-yl)ethanone
CID 62030742
1-(3-chlorophenyl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61428684
2-[cyclopentylmethyl(methyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 55248864
2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 63866776
2-[2-methoxyethyl(propan-2-yl)amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 82951827
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429193
1-(1-methylpyrrol-3-yl)-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010509
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 79319089
2-[ethyl-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]-N,N-dimethylacetamide
CID 62037280
2-[methyl(3-methylbutyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 61429349
1-(2,4-dihydroxyphenyl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429345

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone (CID 61428682) is 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone is CC(C)CCN(C)CC(=O)c1ccn(C)c1.
What is the InChIKey of 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is GWHDMVCDYFGWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(2)5-7-15(4)10-13(16)12-6-8-14(3)9-12/h6,8-9,11H,5,7,10H2,1-4H3.
What are the key properties of 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone?
2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 61428682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).