[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine

C20H22N2S — CID 120760089

IUPAC[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2csc3ccccc23)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2S/c21-10-16-11-22(13-19(16)15-6-2-1-3-7-15)12-17-14-23-20-9-5-4-8-18(17)20/h1-9,14,16,19H,10-13,21H2/t16-,19+/m1/s1
InChIKeyZNZFVSNFQPUBJH-APWZRJJASA-N
MW322.48 g/mol
LogP4.08
Rot. Bonds4

About [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120760089) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120760089
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2csc3ccccc23)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2S/c21-10-16-11-22(13-19(16)15-6-2-1-3-7-15)12-17-14-23-20-9-5-4-8-18(17)20/h1-9,14,16,19H,10-13,21H2/t16-,19+/m1/s1
InChIKeyZNZFVSNFQPUBJH-APWZRJJASA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-4-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120758679
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759467
[(3R,4R)-1-(naphthalen-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759943
[(3R,4R)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 120759911
[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758737
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758984

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine (CID 120760089) is [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2csc3ccccc23)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is ZNZFVSNFQPUBJH-APWZRJJASA-N. The full InChI is InChI=1S/C20H22N2S/c21-10-16-11-22(13-19(16)15-6-2-1-3-7-15)12-17-14-23-20-9-5-4-8-18(17)20/h1-9,14,16,19H,10-13,21H2/t16-,19+/m1/s1.
What are the key properties of [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 322.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120760089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).