2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride

C21H27ClN2O — CID 119811821

IUPAC2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC1(CCc2ccccc2)CCN(C(=O)Cc2ccc(N)cc2)C1.Cl
InChIInChI=1S/C21H26N2O.ClH/c1-21(12-11-17-5-3-2-4-6-17)13-14-23(16-21)20(24)15-18-7-9-19(22)10-8-18;/h2-10H,11-16,22H2,1H3;1H
InChIKeyRQOFBOSLOGVHJU-UHFFFAOYSA-N
MW358.91 g/mol
LogP4.10
Rot. Bonds5

About 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride

2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 119811821) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID119811821
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC1(CCc2ccccc2)CCN(C(=O)Cc2ccc(N)cc2)C1.Cl
InChIInChI=1S/C21H26N2O.ClH/c1-21(12-11-17-5-3-2-4-6-17)13-14-23(16-21)20(24)15-18-7-9-19(22)10-8-18;/h2-10H,11-16,22H2,1H3;1H
InChIKeyRQOFBOSLOGVHJU-UHFFFAOYSA-N
XLogP4.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
2-(4-aminophenyl)-1-(3-methyl-3-propylpiperidin-1-yl)ethanone
CID 119791955
(2R)-2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119339754
4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119811823
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
2-(cyclopropylmethylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811839
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
2-amino-3-methyl-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119811853
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
CID 119339757

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 119811821) is 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride is CC1(CCc2ccccc2)CCN(C(=O)Cc2ccc(N)cc2)C1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is RQOFBOSLOGVHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.ClH/c1-21(12-11-17-5-3-2-4-6-17)13-14-23(16-21)20(24)15-18-7-9-19(22)10-8-18;/h2-10H,11-16,22H2,1H3;1H.
What are the key properties of 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 358.91 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119811821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).