1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

C9H16N2O — CID 82503098

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCC1CN
InChIInChI=1S/C9H16N2O/c1-7(2)9(12)11-5-3-4-8(11)6-10/h8H,1,3-6,10H2,2H3
InChIKeyRVOVMTVVSKFPEH-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.51
Rot. Bonds2

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 82503098) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID82503098
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCC1CN
InChIInChI=1S/C9H16N2O/c1-7(2)9(12)11-5-3-4-8(11)6-10/h8H,1,3-6,10H2,2H3
InChIKeyRVOVMTVVSKFPEH-UHFFFAOYSA-N
XLogP0.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
4-methyl-2-[methyl-[[(2R)-1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]methyl]amino]pentanamide
CID 89107129
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 102330307
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81482767
(2S)-2-(aminomethyl)pyrrolidine-1-carboxylic acid;2-chloro-2-methylpropane
CID 175444438
(2R)-2-(aminomethyl)piperidine-1-carboxylic acid
CID 67494395
[2-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119261191
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (CID 82503098) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is RVOVMTVVSKFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)9(12)11-5-3-4-8(11)6-10/h8H,1,3-6,10H2,2H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 82503098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).