(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride

C20H25ClN2O2 — CID 120636524

IUPAC(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(COCc2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-15-7-8-18(21)11-19(15)20(23)22-10-9-17(12-22)14-24-13-16-5-3-2-4-6-16;/h2-8,11,17H,9-10,12-14,21H2,1H3;1H
InChIKeyNMLBZSWPOKVMKR-UHFFFAOYSA-N
MW360.89 g/mol
LogP3.68
Rot. Bonds5

About (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride

(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 120636524) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID120636524
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(COCc2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-15-7-8-18(21)11-19(15)20(23)22-10-9-17(12-22)14-24-13-16-5-3-2-4-6-16;/h2-8,11,17H,9-10,12-14,21H2,1H3;1H
InChIKeyNMLBZSWPOKVMKR-UHFFFAOYSA-N
XLogP3.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
(5-amino-2-methylphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120632288
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
CID 120647548
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036
(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 120647549
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
(5-hydroxy-2-nitrophenyl)-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 99801887
[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 95782192
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119336587

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 120636524) is (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCC(COCc2ccccc2)C1.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is NMLBZSWPOKVMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.ClH/c1-15-7-8-18(21)11-19(15)20(23)22-10-9-17(12-22)14-24-13-16-5-3-2-4-6-16;/h2-8,11,17H,9-10,12-14,21H2,1H3;1H.
What are the key properties of (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120636524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).