(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone

C14H15NO — CID 87085173

IUPAC(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESC#Cc1ccc(C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C14H15NO/c1-3-12-6-7-13(11(2)10-12)14(16)15-8-4-5-9-15/h1,6-7,10H,4-5,8-9H2,2H3
InChIKeyZOCZWRXEQDUUHZ-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.21
Rot. Bonds1

About (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone

(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 87085173) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID87085173
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESC#Cc1ccc(C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C14H15NO/c1-3-12-6-7-13(11(2)10-12)14(16)15-8-4-5-9-15/h1,6-7,10H,4-5,8-9H2,2H3
InChIKeyZOCZWRXEQDUUHZ-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
benzene-1,4-dicarboxamide;3-methyl-4-(piperidine-1-carbonyl)benzamide
CID 66934139
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
(2-amino-4-ethynylphenyl)-morpholin-4-ylmethanone
CID 141199676
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
CID 154827556
2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 154359257

Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone (CID 87085173) is (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone is C#Cc1ccc(C(=O)N2CCCC2)c(C)c1.
What is the InChIKey of (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is ZOCZWRXEQDUUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-3-12-6-7-13(11(2)10-12)14(16)15-8-4-5-9-15/h1,6-7,10H,4-5,8-9H2,2H3.
What are the key properties of (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone?
(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 213.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 87085173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).