5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one

C12H17N3O — CID 112647859

IUPAC5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one
SMILESCc1cc(N)cc(NCC2CCC(=O)N2)c1
InChIInChI=1S/C12H17N3O/c1-8-4-9(13)6-11(5-8)14-7-10-2-3-12(16)15-10/h4-6,10,14H,2-3,7,13H2,1H3,(H,15,16)
InChIKeyBOGBKVJTHPGAPA-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.27
Rot. Bonds3

About 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one

5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one (PubChem CID 112647859) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one
PubChem CID112647859
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one
SMILESCc1cc(N)cc(NCC2CCC(=O)N2)c1
InChIInChI=1S/C12H17N3O/c1-8-4-9(13)6-11(5-8)14-7-10-2-3-12(16)15-10/h4-6,10,14H,2-3,7,13H2,1H3,(H,15,16)
InChIKeyBOGBKVJTHPGAPA-UHFFFAOYSA-N
XLogP1.27
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methoxy-4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79959373
5-[(2-amino-6-methylanilino)methyl]pyrrolidin-2-one
CID 115550587
5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one
CID 107529688
5-methyl-3-N-[(3-methylcyclopentyl)methyl]benzene-1,3-diamine
CID 107411178
5-[[(4-amino-6-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-2-one
CID 116796036
5-methyl-3-N-[(2-methylcyclohexyl)methyl]benzene-1,3-diamine
CID 112647560
5-[(4-fluoro-3-methoxyanilino)methyl]pyrrolidin-2-one
CID 107530110
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119
5-[[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
CID 80836843
5-[(3-ethoxyanilino)methyl]pyrrolidin-2-one
CID 107529293
5-[(4-chloro-3-fluoroanilino)methyl]pyrrolidin-2-one
CID 107529272
5-[[(6-methoxy-3-pyridinyl)amino]methyl]pyrrolidin-2-one
CID 107529033

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one (CID 112647859) is 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one is Cc1cc(N)cc(NCC2CCC(=O)N2)c1.
What is the InChIKey of 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one?
The InChIKey is BOGBKVJTHPGAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-4-9(13)6-11(5-8)14-7-10-2-3-12(16)15-10/h4-6,10,14H,2-3,7,13H2,1H3,(H,15,16).
What are the key properties of 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one?
5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one has a molecular weight of 219.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-5-methylanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 112647859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).