[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride

C17H21ClN2OS — CID 119483382

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1ccc(-c2ccsc2C(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-12-2-4-14(5-3-12)15-7-9-21-16(15)17(20)19-8-6-13(10-18)11-19;/h2-5,7,9,13H,6,8,10-11,18H2,1H3;1H
InChIKeyAFMSOZGSCLPAGS-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.57
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 119483382) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
PubChem CID119483382
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1ccc(-c2ccsc2C(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-12-2-4-14(5-3-12)15-7-9-21-16(15)17(20)19-8-6-13(10-18)11-19;/h2-5,7,9,13H,6,8,10-11,18H2,1H3;1H
InChIKeyAFMSOZGSCLPAGS-UHFFFAOYSA-N
XLogP3.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119484103
[1-[3-(4-methylphenyl)thiophene-2-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 51255293
[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119483874
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 62067468
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
(3-hydroxypyrrolidin-1-yl)-(3-phenylthiophen-2-yl)methanone
CID 62916923
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
[4-(aminomethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122977
(4-methylpiperidin-1-yl)-(3-phenylthiophen-2-yl)methanone
CID 78768210
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-fluoro-2-methylphenyl)phenyl]methanone
CID 126450824

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride (CID 119483382) is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride is Cc1ccc(-c2ccsc2C(=O)N2CCC(CN)C2)cc1.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is AFMSOZGSCLPAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.ClH/c1-12-2-4-14(5-3-12)15-7-9-21-16(15)17(20)19-8-6-13(10-18)11-19;/h2-5,7,9,13H,6,8,10-11,18H2,1H3;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 336.89 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119483382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).