1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride

C13H22ClN3O2 — CID 119632114

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
SMILESCc1noc(C)c1CCC(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H21N3O2.ClH/c1-9-12(10(2)18-15-9)5-6-13(17)16-7-3-4-11(16)8-14;/h11H,3-8,14H2,1-2H3;1H
InChIKeyIHGKBOCCDCUSRF-UHFFFAOYSA-N
MW287.79 g/mol
LogP1.60
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride (PubChem CID 119632114) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
PubChem CID119632114
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
SMILESCc1noc(C)c1CCC(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H21N3O2.ClH/c1-9-12(10(2)18-15-9)5-6-13(17)16-7-3-4-11(16)8-14;/h11H,3-8,14H2,1-2H3;1H
InChIKeyIHGKBOCCDCUSRF-UHFFFAOYSA-N
XLogP1.60
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421365
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone;hydrochloride
CID 119597065
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
N-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 86924416
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106741905
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938528
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-azaspiro[3.4]octane-3-carboxylic acid
CID 126833542

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride (CID 119632114) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride is Cc1noc(C)c1CCC(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride?
The InChIKey is IHGKBOCCDCUSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.ClH/c1-9-12(10(2)18-15-9)5-6-13(17)16-7-3-4-11(16)8-14;/h11H,3-8,14H2,1-2H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119632114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).