(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride

C18H21ClN2O2 — CID 120770550

IUPAC(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2cccc3c2OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2O2.ClH/c19-16-11-20(10-15(16)13-5-2-1-3-6-13)9-14-7-4-8-17-18(14)22-12-21-17;/h1-8,15-16H,9-12,19H2;1H/t15-,16+;/m0./s1
InChIKeyWAYGKSWGQHJLBH-IDVLALEDSA-N
MW332.83 g/mol
LogP2.76
Rot. Bonds3

About (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770550) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770550
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2cccc3c2OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2O2.ClH/c19-16-11-20(10-15(16)13-5-2-1-3-6-13)9-14-7-4-8-17-18(14)22-12-21-17;/h1-8,15-16H,9-12,19H2;1H/t15-,16+;/m0./s1
InChIKeyWAYGKSWGQHJLBH-IDVLALEDSA-N
XLogP2.76
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
(3S,4R)-4-phenyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-amine
CID 120769958
(3S,4R)-1-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770206
(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 154796944
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761572
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770550) is (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2cccc3c2OCO3)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is WAYGKSWGQHJLBH-IDVLALEDSA-N. The full InChI is InChI=1S/C18H20N2O2.ClH/c19-16-11-20(10-15(16)13-5-2-1-3-6-13)9-14-7-4-8-17-18(14)22-12-21-17;/h1-8,15-16H,9-12,19H2;1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).