(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

C19H22N2O3 — CID 120769852

IUPAC(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1cc2c(cc1CN1C[C@@H](N)[C@H](c3ccccc3)C1)OCO2
InChIInChI=1S/C19H22N2O3/c1-22-17-8-19-18(23-12-24-19)7-14(17)9-21-10-15(16(20)11-21)13-5-3-2-4-6-13/h2-8,15-16H,9-12,20H2,1H3/t15-,16+/m0/s1
InChIKeyVBEMNRINXAOXRH-JKSUJKDBSA-N
MW326.40 g/mol
LogP2.35
Rot. Bonds4

About (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120769852) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120769852
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1cc2c(cc1CN1C[C@@H](N)[C@H](c3ccccc3)C1)OCO2
InChIInChI=1S/C19H22N2O3/c1-22-17-8-19-18(23-12-24-19)7-14(17)9-21-10-15(16(20)11-21)13-5-3-2-4-6-13/h2-8,15-16H,9-12,20H2,1H3/t15-,16+/m0/s1
InChIKeyVBEMNRINXAOXRH-JKSUJKDBSA-N
XLogP2.35
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769619
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769458
(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770550
(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760275
(3S,4R)-1-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769872
3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 120769853
(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770160
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120769852) is (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is COc1cc2c(cc1CN1C[C@@H](N)[C@H](c3ccccc3)C1)OCO2.
What is the InChIKey of (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is VBEMNRINXAOXRH-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-22-17-8-19-18(23-12-24-19)7-14(17)9-21-10-15(16(20)11-21)13-5-3-2-4-6-13/h2-8,15-16H,9-12,20H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 326.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120769852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).