(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

C16H18N2OS — CID 61115821

IUPAC(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCC2c2cccs2)c1N
InChIInChI=1S/C16H18N2OS/c1-11-5-2-6-12(15(11)17)16(19)18-9-3-7-13(18)14-8-4-10-20-14/h2,4-6,8,10,13H,3,7,9,17H2,1H3
InChIKeyKYXXFWRLOARMHW-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.62
Rot. Bonds2

About (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (PubChem CID 61115821) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
PubChem CID61115821
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCC2c2cccs2)c1N
InChIInChI=1S/C16H18N2OS/c1-11-5-2-6-12(15(11)17)16(19)18-9-3-7-13(18)14-8-4-10-20-14/h2,4-6,8,10,13H,3,7,9,17H2,1H3
InChIKeyKYXXFWRLOARMHW-UHFFFAOYSA-N
XLogP3.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-methylphenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 43575411
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
1H-indol-4-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60958650
(4-amino-1-ethyl-3-methylpyrazol-5-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 66124659
(2-chlorofuran-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 106686175
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
(4-amino-1H-pyrrol-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 61115824
(6-methyl-3-pyridinyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 29284515
(5-bromo-2-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43004671
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (CID 61115821) is (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is Cc1cccc(C(=O)N2CCCC2c2cccs2)c1N.
What is the InChIKey of (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is KYXXFWRLOARMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-5-2-6-12(15(11)17)16(19)18-9-3-7-13(18)14-8-4-10-20-14/h2,4-6,8,10,13H,3,7,9,17H2,1H3.
What are the key properties of (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 61115821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).