1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride

C18H23ClN2OS — CID 120808790

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)CSc2ccc3ccccc3c2)C1.Cl
InChIInChI=1S/C18H22N2OS.ClH/c1-18(12-19)8-9-20(13-18)17(21)11-22-16-7-6-14-4-2-3-5-15(14)10-16;/h2-7,10H,8-9,11-13,19H2,1H3;1H
InChIKeyVXYMNOBIDDWJNJ-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride (PubChem CID 120808790) has the molecular formula C18H23ClN2OS and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
PubChem CID120808790
Molecular FormulaC18H23ClN2OS
Molecular Weight350.92 g/mol
Exact Mass350.12
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)CSc2ccc3ccccc3c2)C1.Cl
InChIInChI=1S/C18H22N2OS.ClH/c1-18(12-19)8-9-20(13-18)17(21)11-22-16-7-6-14-4-2-3-5-15(14)10-16;/h2-7,10H,8-9,11-13,19H2,1H3;1H
InChIKeyVXYMNOBIDDWJNJ-UHFFFAOYSA-N
XLogP3.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 120810361
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120808758
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
1-(4-aminopiperidin-1-yl)-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 119373976
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
CID 120805376
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120808622
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 120809772
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 120807788
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120808466
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
CID 120805062

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride (CID 120808790) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride is CC1(CN)CCN(C(=O)CSc2ccc3ccccc3c2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
The InChIKey is VXYMNOBIDDWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS.ClH/c1-18(12-19)8-9-20(13-18)17(21)11-22-16-7-6-14-4-2-3-5-15(14)10-16;/h2-7,10H,8-9,11-13,19H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride has a molecular weight of 350.92 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride is sourced from PubChem (CID 120808790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).