1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride

C14H20Cl2N2O2 — CID 120805062

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)COc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-14(9-16)5-6-17(10-14)13(18)8-19-12-4-2-3-11(15)7-12;/h2-4,7H,5-6,8-10,16H2,1H3;1H
InChIKeyXBJHYEDKSKTXCC-UHFFFAOYSA-N
MW319.23 g/mol
LogP2.34
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride (PubChem CID 120805062) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
PubChem CID120805062
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)COc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-14(9-16)5-6-17(10-14)13(18)8-19-12-4-2-3-11(15)7-12;/h2-4,7H,5-6,8-10,16H2,1H3;1H
InChIKeyXBJHYEDKSKTXCC-UHFFFAOYSA-N
XLogP2.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone;hydrochloride
CID 120806092
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 120810336
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120808622
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120806708
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 120807788
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
[1-[2-(3-chlorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773591
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 120803979
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-chlorophenoxy)ethyl]acetamide
CID 120771441
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 120807557
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclohexyl]methanone
CID 120804905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride (CID 120805062) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride is CC1(CN)CCN(C(=O)COc2cccc(Cl)c2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride?
The InChIKey is XBJHYEDKSKTXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2.ClH/c1-14(9-16)5-6-17(10-14)13(18)8-19-12-4-2-3-11(15)7-12;/h2-4,7H,5-6,8-10,16H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride has a molecular weight of 319.23 g/mol, XLogP of 2.34, 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-(3-chlorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120805062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).