1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride

C9H19ClN2OS — CID 119631035

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
SMILESCSC(C)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-7(13-2)9(12)11-5-3-4-8(11)6-10;/h7-8H,3-6,10H2,1-2H3;1H
InChIKeyNXGIFPBTZNXVOM-UHFFFAOYSA-N
MW238.78 g/mol
LogP1.11
Rot. Bonds3

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride (PubChem CID 119631035) has the molecular formula C9H19ClN2OS and a molecular weight of 238.78 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
PubChem CID119631035
Molecular FormulaC9H19ClN2OS
Molecular Weight238.78 g/mol
Exact Mass238.09
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
SMILESCSC(C)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-7(13-2)9(12)11-5-3-4-8(11)6-10;/h7-8H,3-6,10H2,1-2H3;1H
InChIKeyNXGIFPBTZNXVOM-UHFFFAOYSA-N
XLogP1.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.78
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119466300
2-[(2S)-1-[(2S)-2-methylsulfanylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 129468360
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81482767
1-[2-(aminomethyl)piperidin-1-yl]-2,3-dimethylbutan-1-one;hydrochloride
CID 119466546
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
CID 119634507
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438
2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 86814757
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
(2R)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99703866
(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99703865

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride (CID 119631035) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride is CSC(C)C(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
The InChIKey is NXGIFPBTZNXVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS.ClH/c1-7(13-2)9(12)11-5-3-4-8(11)6-10;/h7-8H,3-6,10H2,1-2H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride has a molecular weight of 238.78 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119631035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).