1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride

C15H23ClN2OS — CID 119597116

IUPAC1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
SMILESCC1CCCN(C(=O)CSc2ccccc2)C1CN.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-12-6-5-9-17(14(12)10-16)15(18)11-19-13-7-3-2-4-8-13;/h2-4,7-8,12,14H,5-6,9-11,16H2,1H3;1H
InChIKeyYMESREAADAITQF-UHFFFAOYSA-N
MW314.88 g/mol
LogP2.79
Rot. Bonds4

About 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride (PubChem CID 119597116) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
PubChem CID119597116
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
SMILESCC1CCCN(C(=O)CSc2ccccc2)C1CN.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-12-6-5-9-17(14(12)10-16)15(18)11-19-13-7-3-2-4-8-13;/h2-4,7-8,12,14H,5-6,9-11,16H2,1H3;1H
InChIKeyYMESREAADAITQF-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-amino-1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-phenylpropan-1-one
CID 125146845
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124592808
1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124592809
2-(aminomethyl)-N-benzyl-3-methylpiperidine-1-carboxamide
CID 107654129
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 103440850
2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893347
[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(1-benzofuran-3-yl)methanone;hydrochloride
CID 119597356
1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 112748355
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride (CID 119597116) is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride is CC1CCCN(C(=O)CSc2ccccc2)C1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
The InChIKey is YMESREAADAITQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-12-6-5-9-17(14(12)10-16)15(18)11-19-13-7-3-2-4-8-13;/h2-4,7-8,12,14H,5-6,9-11,16H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride is sourced from PubChem (CID 119597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).