1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone

C18H22N2OS — CID 119649621

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
SMILESCNCC1CCCN1C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C18H22N2OS/c1-19-12-16-7-4-10-20(16)18(21)13-22-17-9-8-14-5-2-3-6-15(14)11-17/h2-3,5-6,8-9,11,16,19H,4,7,10,12-13H2,1H3
InChIKeyDRPSTSSKTNBXQD-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.14
Rot. Bonds5

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone (PubChem CID 119649621) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
PubChem CID119649621
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
SMILESCNCC1CCCN1C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C18H22N2OS/c1-19-12-16-7-4-10-20(16)18(21)13-22-17-9-8-14-5-2-3-6-15(14)11-17/h2-3,5-6,8-9,11,16,19H,4,7,10,12-13H2,1H3
InChIKeyDRPSTSSKTNBXQD-UHFFFAOYSA-N
XLogP3.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 119648574
N-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide;hydrochloride
CID 119651466
3-(3,4-dimethoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650803
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 112748355
2,3-dihydro-1H-inden-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 106893430
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649863
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone (CID 119649621) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone is CNCC1CCCN1C(=O)CSc1ccc2ccccc2c1.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The InChIKey is DRPSTSSKTNBXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-19-12-16-7-4-10-20(16)18(21)13-22-17-9-8-14-5-2-3-6-15(14)11-17/h2-3,5-6,8-9,11,16,19H,4,7,10,12-13H2,1H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone has a molecular weight of 314.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone is sourced from PubChem (CID 119649621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).