3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride

C22H29ClN2O — CID 119800961

IUPAC3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCc1cccc(C2CCCN2C(=O)C(C)C(N)c2ccccc2)c1C.Cl
InChIInChI=1S/C22H28N2O.ClH/c1-15-9-7-12-19(16(15)2)20-13-8-14-24(20)22(25)17(3)21(23)18-10-5-4-6-11-18;/h4-7,9-12,17,20-21H,8,13-14,23H2,1-3H3;1H
InChIKeyMACBEJUSOUAOTR-UHFFFAOYSA-N
MW372.94 g/mol
LogP4.72
Rot. Bonds4

About 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride

3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride (PubChem CID 119800961) has the molecular formula C22H29ClN2O and a molecular weight of 372.94 g/mol. Its IUPAC name is 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
PubChem CID119800961
Molecular FormulaC22H29ClN2O
Molecular Weight372.94 g/mol
Exact Mass372.20
IUPAC Name3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCc1cccc(C2CCCN2C(=O)C(C)C(N)c2ccccc2)c1C.Cl
InChIInChI=1S/C22H28N2O.ClH/c1-15-9-7-12-19(16(15)2)20-13-8-14-24(20)22(25)17(3)21(23)18-10-5-4-6-11-18;/h4-7,9-12,17,20-21H,8,13-14,23H2,1-3H3;1H
InChIKeyMACBEJUSOUAOTR-UHFFFAOYSA-N
XLogP4.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 107217984
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 80549892
1-(3-amino-2-methyl-3-phenylpropanoyl)piperidine-2-carboxamide;hydrochloride
CID 119685223
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120500295
3-amino-2-methyl-3-phenyl-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 119888376
(3-aminocyclohexyl)-[2-(2,3-dimethylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 119806563
3-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 80551170
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride (CID 119800961) is 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride is Cc1cccc(C2CCCN2C(=O)C(C)C(N)c2ccccc2)c1C.Cl.
What is the InChIKey of 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
The InChIKey is MACBEJUSOUAOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.ClH/c1-15-9-7-12-19(16(15)2)20-13-8-14-24(20)22(25)17(3)21(23)18-10-5-4-6-11-18;/h4-7,9-12,17,20-21H,8,13-14,23H2,1-3H3;1H.
What are the key properties of 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride has a molecular weight of 372.94 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119800961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).