2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one

C12H25N3O — CID 63164816

IUPAC2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H25N3O/c1-9(2)11(7-13)12(16)15-6-5-10(8-15)14(3)4/h9-11H,5-8,13H2,1-4H3
InChIKeyZGAVTPNDNWNHBA-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.38
Rot. Bonds4

About 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one

2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 63164816) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID63164816
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H25N3O/c1-9(2)11(7-13)12(16)15-6-5-10(8-15)14(3)4/h9-11H,5-8,13H2,1-4H3
InChIKeyZGAVTPNDNWNHBA-UHFFFAOYSA-N
XLogP0.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 107029351
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63165078
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049
2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
CID 63622833
3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-methoxypropan-1-one
CID 106113073
3-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 63164681
N-[1-[2-(aminomethyl)-3-methylbutanoyl]piperidin-3-yl]acetamide
CID 65227144
N-[1-[2-(aminomethyl)-3-methylbutanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 65227239
(2R)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 79011713
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
2-amino-1-[3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144341

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 63164816) is 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(CN)C(=O)N1CCC(N(C)C)C1.
What is the InChIKey of 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ZGAVTPNDNWNHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(2)11(7-13)12(16)15-6-5-10(8-15)14(3)4/h9-11H,5-8,13H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one?
2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 63164816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).