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

C14H16ClN3O — CID 79161052

IUPACN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
SMILESNCC#Cc1ccc(Cl)c(NC(=O)N2CCCC2)c1
InChIInChI=1S/C14H16ClN3O/c15-12-6-5-11(4-3-7-16)10-13(12)17-14(19)18-8-1-2-9-18/h5-6,10H,1-2,7-9,16H2,(H,17,19)
InChIKeyQGFUWJXRAAMQSL-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.28
Rot. Bonds1

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

N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide (PubChem CID 79161052) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
PubChem CID79161052
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
SMILESNCC#Cc1ccc(Cl)c(NC(=O)N2CCCC2)c1
InChIInChI=1S/C14H16ClN3O/c15-12-6-5-11(4-3-7-16)10-13(12)17-14(19)18-8-1-2-9-18/h5-6,10H,1-2,7-9,16H2,(H,17,19)
InChIKeyQGFUWJXRAAMQSL-UHFFFAOYSA-N
XLogP2.28
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.28
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]pyrrolidine-1-carboxamide
CID 79161151
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]cyclopentanecarboxamide
CID 62910082
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
CID 62908041
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pentanamide
CID 62909232
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-4-methylpentanamide
CID 55131668
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158740
N-(5-bromo-2-chlorophenyl)piperidine-1-carboxamide
CID 112730281
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 62908898

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide (CID 79161052) is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide is NCC#Cc1ccc(Cl)c(NC(=O)N2CCCC2)c1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide?
The InChIKey is QGFUWJXRAAMQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-12-6-5-11(4-3-7-16)10-13(12)17-14(19)18-8-1-2-9-18/h5-6,10H,1-2,7-9,16H2,(H,17,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide has a molecular weight of 277.76 g/mol, XLogP of 2.28, 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-chlorophenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 79161052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).