1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride

C12H21Cl2N3OS — CID 120807012

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride
SMILESCC1(CN)CCN(C(=O)CCc2nccs2)C1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-12(8-13)4-6-15(9-12)11(16)3-2-10-14-5-7-17-10;;/h5,7H,2-4,6,8-9,13H2,1H3;2*1H
InChIKeyMPPPCNGCZJMVQW-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.12
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride (PubChem CID 120807012) has the molecular formula C12H21Cl2N3OS and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride
PubChem CID120807012
Molecular FormulaC12H21Cl2N3OS
Molecular Weight326.29 g/mol
Exact Mass325.08
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride
SMILESCC1(CN)CCN(C(=O)CCc2nccs2)C1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-12(8-13)4-6-15(9-12)11(16)3-2-10-14-5-7-17-10;;/h5,7H,2-4,6,8-9,13H2,1H3;2*1H
InChIKeyMPPPCNGCZJMVQW-UHFFFAOYSA-N
XLogP2.12
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120808866
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 120807749
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one;hydrochloride
CID 120808590
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120807462
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120806649
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120804866
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 120803731
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride
CID 120805038

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride (CID 120807012) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride is CC1(CN)CCN(C(=O)CCc2nccs2)C1.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride?
The InChIKey is MPPPCNGCZJMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.2ClH/c1-12(8-13)4-6-15(9-12)11(16)3-2-10-14-5-7-17-10;;/h5,7H,2-4,6,8-9,13H2,1H3;2*1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride has a molecular weight of 326.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120807012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).