[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride

C13H19ClN2OS — CID 119630987

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14;/h4-7,11H,2-3,8-9,14H2,1H3;1H
InChIKeyZQDRIUSSUKACNQ-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.39
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119630987) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
PubChem CID119630987
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14;/h4-7,11H,2-3,8-9,14H2,1H3;1H
InChIKeyZQDRIUSSUKACNQ-UHFFFAOYSA-N
XLogP2.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124689277
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
CID 93437286
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119633327
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
[2-[2-(methylamino)ethyl]piperidin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 79217054
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride (CID 119630987) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride is CSc1ccc(C(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is ZQDRIUSSUKACNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS.ClH/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14;/h4-7,11H,2-3,8-9,14H2,1H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 286.83 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119630987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).