2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C17H23Cl3N2O3 — CID 120796027

IUPAC2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1)C1CCOCC1
InChIInChI=1S/C17H22Cl2N2O3.ClH/c18-14-2-1-12(9-15(14)19)24-13-3-6-21(10-13)17(22)16(20)11-4-7-23-8-5-11;/h1-2,9,11,13,16H,3-8,10,20H2;1H
InChIKeyZKNCHHDMUPEBHR-UHFFFAOYSA-N
MW409.74 g/mol
LogP3.15
Rot. Bonds4

About 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120796027) has the molecular formula C17H23Cl3N2O3 and a molecular weight of 409.74 g/mol. Its IUPAC name is 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120796027
Molecular FormulaC17H23Cl3N2O3
Molecular Weight409.74 g/mol
Exact Mass408.08
IUPAC Name2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1)C1CCOCC1
InChIInChI=1S/C17H22Cl2N2O3.ClH/c18-14-2-1-12(9-15(14)19)24-13-3-6-21(10-13)17(22)16(20)11-4-7-23-8-5-11;/h1-2,9,11,13,16H,3-8,10,20H2;1H
InChIKeyZKNCHHDMUPEBHR-UHFFFAOYSA-N
XLogP3.15
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796457
[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 136580930
2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120793854
(1-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341932
[(3S)-3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[(3S)-morpholin-3-yl]methanone
CID 124697933
2-amino-1-[3-(2-methylpropoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796599
[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341930
(3-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone
CID 119815606
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815621
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119341914
2-amino-1-(4-cyclopentyloxypiperidin-1-yl)-2-(oxan-4-yl)ethanone
CID 120791276
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120796027) is 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is Cl.NC(C(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is ZKNCHHDMUPEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3.ClH/c18-14-2-1-12(9-15(14)19)24-13-3-6-21(10-13)17(22)16(20)11-4-7-23-8-5-11;/h1-2,9,11,13,16H,3-8,10,20H2;1H.
What are the key properties of 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 409.74 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).