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

C15H23ClN2OS — CID 119634437

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
SMILESCC(C)Sc1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-11(2)19-14-7-5-12(6-8-14)15(18)17-9-3-4-13(17)10-16;/h5-8,11,13H,3-4,9-10,16H2,1-2H3;1H
InChIKeyZUKPQZTUFAAUFJ-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.17
Rot. Bonds4

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

[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119634437) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
PubChem CID119634437
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
SMILESCC(C)Sc1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-11(2)19-14-7-5-12(6-8-14)15(18)17-9-3-4-13(17)10-16;/h5-8,11,13H,3-4,9-10,16H2,1-2H3;1H
InChIKeyZUKPQZTUFAAUFJ-UHFFFAOYSA-N
XLogP3.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124689277
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119633327
[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650528
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[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-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride (CID 119634437) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride is CC(C)Sc1ccc(C(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is ZUKPQZTUFAAUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-11(2)19-14-7-5-12(6-8-14)15(18)17-9-3-4-13(17)10-16;/h5-8,11,13H,3-4,9-10,16H2,1-2H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 3.17, 4 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-propan-2-ylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119634437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).