1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride

C13H18Cl2N2O2 — CID 120705467

IUPAC1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCC(Oc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-15-8-13(17)16-6-5-12(9-16)18-11-4-2-3-10(14)7-11;/h2-4,7,12,15H,5-6,8-9H2,1H3;1H
InChIKeyLTCZKNQKYYOSEZ-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.96
Rot. Bonds4

About 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride

1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 120705467) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID120705467
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCC(Oc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-15-8-13(17)16-6-5-12(9-16)18-11-4-2-3-10(14)7-11;/h2-4,7,12,15H,5-6,8-9H2,1H3;1H
InChIKeyLTCZKNQKYYOSEZ-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120993629
4-(3-chlorophenoxy)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110356943
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338
1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 110611152
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone
CID 90652097
3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
[3-(3-chlorophenoxy)pyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 75391812
3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 157440042
1-(3-methoxypyrrolidin-1-yl)-2-(methylamino)ethanone
CID 83628524
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide
CID 71907660

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 120705467) is 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCC(Oc2cccc(Cl)c2)C1.Cl.
What is the InChIKey of 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is LTCZKNQKYYOSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.ClH/c1-15-8-13(17)16-6-5-12(9-16)18-11-4-2-3-10(14)7-11;/h2-4,7,12,15H,5-6,8-9H2,1H3;1H.
What are the key properties of 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 305.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 120705467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).