2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone

C20H24N2O — CID 124595059

IUPAC2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccccc1[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C20H24N2O/c1-14-5-3-4-6-19(14)17-11-15(2)22(13-17)20(23)12-16-7-9-18(21)10-8-16/h3-10,15,17H,11-13,21H2,1-2H3/t15-,17+/m0/s1
InChIKeyWOBYVDBFWKDIRQ-DOTOQJQBSA-N
MW308.43 g/mol
LogP3.52
Rot. Bonds3

About 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone

2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 124595059) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID124595059
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccccc1[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C20H24N2O/c1-14-5-3-4-6-19(14)17-11-15(2)22(13-17)20(23)12-16-7-9-18(21)10-8-16/h3-10,15,17H,11-13,21H2,1-2H3/t15-,17+/m0/s1
InChIKeyWOBYVDBFWKDIRQ-DOTOQJQBSA-N
XLogP3.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.52
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

2-(4-aminophenyl)-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119042669
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
[4-(aminomethyl)phenyl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119331242
[4-(aminomethyl)phenyl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119331241
(2R)-2-amino-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124595969
2-amino-2-methyl-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124693628
(2S)-2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 119331256
4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 167891225
2-(4-aminophenyl)-1-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]ethanone
CID 119806064
(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124688046
1-[2-[(2R,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
CID 124506525

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone (CID 124595059) is 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone is Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(N)cc2)C1.
What is the InChIKey of 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WOBYVDBFWKDIRQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H24N2O/c1-14-5-3-4-6-19(14)17-11-15(2)22(13-17)20(23)12-16-7-9-18(21)10-8-16/h3-10,15,17H,11-13,21H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 308.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124595059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).