3-amino-4-(1-methylpyrrol-3-yl)butan-2-one

C9H14N2O — CID 82414178

IUPAC3-amino-4-(1-methylpyrrol-3-yl)butan-2-one
SMILESCC(=O)C(N)Cc1ccn(C)c1
InChIInChI=1S/C9H14N2O/c1-7(12)9(10)5-8-3-4-11(2)6-8/h3-4,6,9H,5,10H2,1-2H3
InChIKeyNLUXCPIOVBVVFJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.48
Rot. Bonds3

About 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one

3-amino-4-(1-methylpyrrol-3-yl)butan-2-one (PubChem CID 82414178) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-(1-methylpyrrol-3-yl)butan-2-one
PubChem CID82414178
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-amino-4-(1-methylpyrrol-3-yl)butan-2-one
SMILESCC(=O)C(N)Cc1ccn(C)c1
InChIInChI=1S/C9H14N2O/c1-7(12)9(10)5-8-3-4-11(2)6-8/h3-4,6,9H,5,10H2,1-2H3
InChIKeyNLUXCPIOVBVVFJ-UHFFFAOYSA-N
XLogP0.48
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpyrrol-3-yl)acetic acid
CID 26722643
4-amino-N-[(1-methylpyrrol-3-yl)methyl]pentanamide
CID 106813362
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
CID 177242205
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
5-amino-N-[(1-methylpyrrol-3-yl)methyl]hexanamide
CID 106390854
(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
CID 59654119
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(1-methylpyrrol-3-yl)methanesulfonamide
CID 164820758
2-amino-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide
CID 83621902

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one?
The IUPAC name of 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one (CID 82414178) is 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one.
What is the SMILES notation for 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one?
The canonical SMILES for 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one is CC(=O)C(N)Cc1ccn(C)c1.
What is the InChIKey of 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one?
The InChIKey is NLUXCPIOVBVVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(12)9(10)5-8-3-4-11(2)6-8/h3-4,6,9H,5,10H2,1-2H3.
What are the key properties of 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one?
3-amino-4-(1-methylpyrrol-3-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-methylpyrrol-3-yl)butan-2-one is sourced from PubChem (CID 82414178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).