N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide

C15H19N3O — CID 79161151

IUPACN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(C#CCN)cc1NC(=O)N1CCCC1
InChIInChI=1S/C15H19N3O/c1-12-6-7-13(5-4-8-16)11-14(12)17-15(19)18-9-2-3-10-18/h6-7,11H,2-3,8-10,16H2,1H3,(H,17,19)
InChIKeyJQVHWXSGWURCOY-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.93
Rot. Bonds1

About N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide

N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide (PubChem CID 79161151) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
PubChem CID79161151
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(C#CCN)cc1NC(=O)N1CCCC1
InChIInChI=1S/C15H19N3O/c1-12-6-7-13(5-4-8-16)11-14(12)17-15(19)18-9-2-3-10-18/h6-7,11H,2-3,8-10,16H2,1H3,(H,17,19)
InChIKeyJQVHWXSGWURCOY-UHFFFAOYSA-N
XLogP1.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
CID 79161052
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158740
N-(5-cyano-2-methylphenyl)azepane-1-carboxamide
CID 78983990
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
CID 62760338
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
CID 79162677
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
CID 60814231
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 63832250
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide
CID 79157692
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide (CID 79161151) is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide is Cc1ccc(C#CCN)cc1NC(=O)N1CCCC1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide?
The InChIKey is JQVHWXSGWURCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12-6-7-13(5-4-8-16)11-14(12)17-15(19)18-9-2-3-10-18/h6-7,11H,2-3,8-10,16H2,1H3,(H,17,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 79161151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).