[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride

C18H19Cl3N2O2 — CID 119341930

IUPAC[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C18H18Cl2N2O2.ClH/c19-16-6-5-14(9-17(16)20)24-15-7-8-22(11-15)18(23)13-3-1-12(10-21)2-4-13;/h1-6,9,15H,7-8,10-11,21H2;1H
InChIKeyCHNLLCQRGNGGAZ-UHFFFAOYSA-N
MW401.72 g/mol
LogP4.17
Rot. Bonds4

About [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride

[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119341930) has the molecular formula C18H19Cl3N2O2 and a molecular weight of 401.72 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119341930
Molecular FormulaC18H19Cl3N2O2
Molecular Weight401.72 g/mol
Exact Mass400.05
IUPAC Name[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C18H18Cl2N2O2.ClH/c19-16-6-5-14(9-17(16)20)24-15-7-8-22(11-15)18(23)13-3-1-12(10-21)2-4-13;/h1-6,9,15H,7-8,10-11,21H2;1H
InChIKeyCHNLLCQRGNGGAZ-UHFFFAOYSA-N
XLogP4.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.72
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815621
[4-(aminomethyl)phenyl]-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290330
4-(aminomethyl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10112968
(1-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341932
[4-(aminomethyl)phenyl]-(4-methoxypiperidin-1-yl)methanone;hydrochloride
CID 119275334
[4-[4-(aminomethyl)phenyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 171356356
(3-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone
CID 119815606
2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796027
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 91644564
[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 129357837
[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 136580930
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119341914

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride (CID 119341930) is [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride is Cl.NCc1ccc(C(=O)N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is CHNLLCQRGNGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2.ClH/c19-16-6-5-14(9-17(16)20)24-15-7-8-22(11-15)18(23)13-3-1-12(10-21)2-4-13;/h1-6,9,15H,7-8,10-11,21H2;1H.
What are the key properties of [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 401.72 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119341930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).