1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride

C15H22Cl2N2O2 — CID 120804952

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-15(9-17)5-6-18(10-15)14(19)8-11-7-12(16)3-4-13(11)20-2;/h3-4,7H,5-6,8-10,17H2,1-2H3;1H
InChIKeyPOZMILIFUGSBTP-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.51
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride (PubChem CID 120804952) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
PubChem CID120804952
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-15(9-17)5-6-18(10-15)14(19)8-11-7-12(16)3-4-13(11)20-2;/h3-4,7H,5-6,8-10,17H2,1-2H3;1H
InChIKeyPOZMILIFUGSBTP-UHFFFAOYSA-N
XLogP2.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 120806090
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone;hydrochloride
CID 120806092
2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406639
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120803960
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120806708
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
CID 120805062
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 120807557
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119661557

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride (CID 120804952) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride is COc1ccc(Cl)cc1CC(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride?
The InChIKey is POZMILIFUGSBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-15(9-17)5-6-18(10-15)14(19)8-11-7-12(16)3-4-13(11)20-2;/h3-4,7H,5-6,8-10,17H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120804952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).