1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one

C15H22N2O — CID 104510947

IUPAC1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2cccc(N)c2)C1
InChIInChI=1S/C15H22N2O/c1-15(2,3)12-8-14(18)17(10-12)9-11-5-4-6-13(16)7-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyLPSFAPQHBKRVOH-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.66
Rot. Bonds2

About 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one

1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one (PubChem CID 104510947) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
PubChem CID104510947
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2cccc(N)c2)C1
InChIInChI=1S/C15H22N2O/c1-15(2,3)12-8-14(18)17(10-12)9-11-5-4-6-13(16)7-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyLPSFAPQHBKRVOH-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-tert-butylazetidin-1-yl)methyl]aniline
CID 79689119
1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510943
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104512466
4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 104511923
1-[(2-amino-5-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510939
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510941
4-tert-butyl-1-[[6-(methylamino)-2-pyridinyl]methyl]pyrrolidin-2-one
CID 104512764
1-[(3-aminophenyl)methyl]-3-methylimidazolidin-2-one
CID 62491832
(4R)-4-amino-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
CID 59905935
1-[2-(2-aminophenoxy)ethyl]-4-tert-butylpyrrolidin-2-one
CID 104510945

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one (CID 104510947) is 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(Cc2cccc(N)c2)C1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The InChIKey is LPSFAPQHBKRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2,3)12-8-14(18)17(10-12)9-11-5-4-6-13(16)7-11/h4-7,12H,8-10,16H2,1-3H3.
What are the key properties of 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104510947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).