[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone

C16H22N2OS — CID 120809033

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
SMILESCC1(CN)CCN(C(=O)C2SCCc3ccccc32)C1
InChIInChI=1S/C16H22N2OS/c1-16(10-17)7-8-18(11-16)15(19)14-13-5-3-2-4-12(13)6-9-20-14/h2-5,14H,6-11,17H2,1H3
InChIKeyNFFBXJHIUQOERN-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.21
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone (PubChem CID 120809033) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
PubChem CID120809033
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
SMILESCC1(CN)CCN(C(=O)C2SCCc3ccccc32)C1
InChIInChI=1S/C16H22N2OS/c1-16(10-17)7-8-18(11-16)15(19)14-13-5-3-2-4-12(13)6-9-20-14/h2-5,14H,6-11,17H2,1H3
InChIKeyNFFBXJHIUQOERN-UHFFFAOYSA-N
XLogP2.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120819085
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone;hydrochloride
CID 120745130
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 120805422
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-benzoylpiperidin-4-yl)methanone
CID 120809229
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone
CID 120808563
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid
CID 125153005
[3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]methanamine
CID 120772403
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone (CID 120809033) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone is CC1(CN)CCN(C(=O)C2SCCc3ccccc32)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
The InChIKey is NFFBXJHIUQOERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(10-17)7-8-18(11-16)15(19)14-13-5-3-2-4-12(13)6-9-20-14/h2-5,14H,6-11,17H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone is sourced from PubChem (CID 120809033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).