(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C20H23ClN2O2 — CID 120770386

IUPAC(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc2oc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cc2c1.Cl
InChIInChI=1S/C20H22N2O2.ClH/c1-23-16-7-8-20-15(9-16)10-17(24-20)11-22-12-18(19(21)13-22)14-5-3-2-4-6-14;/h2-10,18-19H,11-13,21H2,1H3;1H/t18-,19+;/m0./s1
InChIKeyKFQAWMBGIGZXCU-GRTNUQQKSA-N
MW358.87 g/mol
LogP3.79
Rot. Bonds4

About (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770386) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770386
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc2oc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cc2c1.Cl
InChIInChI=1S/C20H22N2O2.ClH/c1-23-16-7-8-20-15(9-16)10-17(24-20)11-22-12-18(19(21)13-22)14-5-3-2-4-6-14;/h2-10,18-19H,11-13,21H2,1H3;1H/t18-,19+;/m0./s1
InChIKeyKFQAWMBGIGZXCU-GRTNUQQKSA-N
XLogP3.79
TPSA51.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769834
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125323
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760388
(3S,4R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770036
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770498
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)propanamide;hydrochloride
CID 120760336

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770386) is (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is COc1ccc2oc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)cc2c1.Cl.
What is the InChIKey of (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is KFQAWMBGIGZXCU-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H22N2O2.ClH/c1-23-16-7-8-20-15(9-16)10-17(24-20)11-22-12-18(19(21)13-22)14-5-3-2-4-6-14;/h2-10,18-19H,11-13,21H2,1H3;1H/t18-,19+;/m0./s1.
What are the key properties of (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).