(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C20H27ClN2O2 — CID 120760721

IUPAC(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccccc1OCCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H26N2O2.ClH/c1-2-23-19-10-6-7-11-20(19)24-13-12-22-14-17(18(21)15-22)16-8-4-3-5-9-16;/h3-11,17-18H,2,12-15,21H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyHSWLSBUOJFAKLR-CJRXIRLBSA-N
MW362.90 g/mol
LogP3.31
Rot. Bonds7

About (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120760721) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120760721
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccccc1OCCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H26N2O2.ClH/c1-2-23-19-10-6-7-11-20(19)24-13-12-22-14-17(18(21)15-22)16-8-4-3-5-9-16;/h3-11,17-18H,2,12-15,21H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyHSWLSBUOJFAKLR-CJRXIRLBSA-N
XLogP3.31
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3S,4R)-1-(2-ethoxyethyl)-3-methyl-5-phenylpiperidin-4-amine;dihydrochloride
CID 3079968
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
CID 169493689
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4-diethoxyphenyl)acetamide
CID 120761601
[1-[2-(2-ethoxyphenoxy)ethyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909159
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 120761567
2-[2-(3-phenylazetidin-1-yl)ethoxy]aniline
CID 79688063

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120760721) is (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride is CCOc1ccccc1OCCN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is HSWLSBUOJFAKLR-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H26N2O2.ClH/c1-2-23-19-10-6-7-11-20(19)24-13-12-22-14-17(18(21)15-22)16-8-4-3-5-9-16;/h3-11,17-18H,2,12-15,21H2,1H3;1H/t17-,18+;/m0./s1.
What are the key properties of (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 362.90 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120760721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).