1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one

C14H16N2O — CID 60697157

IUPAC1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one
SMILESC#CCNCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C14H16N2O/c1-2-9-15-11-12-5-7-13(8-6-12)16-10-3-4-14(16)17/h1,5-8,15H,3-4,9-11H2
InChIKeyCPBUYDJCRPRNIA-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.54
Rot. Bonds4

About 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one

1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one (PubChem CID 60697157) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one
PubChem CID60697157
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one
SMILESC#CCNCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C14H16N2O/c1-2-9-15-11-12-5-7-13(8-6-12)16-10-3-4-14(16)17/h1,5-8,15H,3-4,9-11H2
InChIKeyCPBUYDJCRPRNIA-UHFFFAOYSA-N
XLogP1.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(propylaminomethyl)phenyl]pyrrolidin-2-one
CID 28658925
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]formamide
CID 64990546
1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 28878132
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 26690069
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
1-[4-[(1,1-difluoropropan-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 102867991
1-[4-[(1,3-thiazol-5-ylmethylamino)methyl]phenyl]pyrrolidin-2-one
CID 62760532
1-(4-ethynylphenyl)pyrrolidin-2-one
CID 134367557
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
2-methylsulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8589226
1-[4-[(pentan-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 43203969

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one (CID 60697157) is 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one is C#CCNCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one?
The InChIKey is CPBUYDJCRPRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-9-15-11-12-5-7-13(8-6-12)16-10-3-4-14(16)17/h1,5-8,15H,3-4,9-11H2.
What are the key properties of 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one?
1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 60697157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).