(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride

C13H21ClN2O — CID 119933968

IUPAC(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(CCN2CC[C@H](N)C2)cc1.Cl
InChIInChI=1S/C13H20N2O.ClH/c1-16-13-4-2-11(3-5-13)6-8-15-9-7-12(14)10-15;/h2-5,12H,6-10,14H2,1H3;1H/t12-;/m0./s1
InChIKeyGSECJRBRKLXRLW-YDALLXLXSA-N
MW256.78 g/mol
LogP1.69
Rot. Bonds4

About (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride

(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119933968) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119933968
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(CCN2CC[C@H](N)C2)cc1.Cl
InChIInChI=1S/C13H20N2O.ClH/c1-16-13-4-2-11(3-5-13)6-8-15-9-7-12(14)10-15;/h2-5,12H,6-10,14H2,1H3;1H/t12-;/m0./s1
InChIKeyGSECJRBRKLXRLW-YDALLXLXSA-N
XLogP1.69
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 82158725
3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 65445936
(3S)-1-[2-(4-tert-butylphenyl)ethyl]pyrrolidin-3-amine
CID 94769640
1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920973
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-4-amine
CID 120775320
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanesulfonamide
CID 171910981
1-[2-(4-methoxyphenyl)ethyl]-4-methylpyrrolidin-3-amine
CID 103576951
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride (CID 119933968) is (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride is COc1ccc(CCN2CC[C@H](N)C2)cc1.Cl.
What is the InChIKey of (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is GSECJRBRKLXRLW-YDALLXLXSA-N. The full InChI is InChI=1S/C13H20N2O.ClH/c1-16-13-4-2-11(3-5-13)6-8-15-9-7-12(14)10-15;/h2-5,12H,6-10,14H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 256.78 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119933968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).