4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide

C17H19ClN2O — CID 81293727

IUPAC4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide
SMILESNCC#Cc1ccc(C(=O)NC2CC3CCC2C3)cc1Cl
InChIInChI=1S/C17H19ClN2O/c18-15-10-14(6-5-12(15)2-1-7-19)17(21)20-16-9-11-3-4-13(16)8-11/h5-6,10-11,13,16H,3-4,7-9,19H2,(H,20,21)
InChIKeyZWJGLPGATWWTLF-UHFFFAOYSA-N
MW302.81 g/mol
LogP2.57
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide

4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide (PubChem CID 81293727) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide
PubChem CID81293727
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide
SMILESNCC#Cc1ccc(C(=O)NC2CC3CCC2C3)cc1Cl
InChIInChI=1S/C17H19ClN2O/c18-15-10-14(6-5-12(15)2-1-7-19)17(21)20-16-9-11-3-4-13(16)8-11/h5-6,10-11,13,16H,3-4,7-9,19H2,(H,20,21)
InChIKeyZWJGLPGATWWTLF-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 52.57
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

2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
CID 81112326
4-(3-aminoprop-1-ynyl)-3-chloro-N-(oxolan-3-yl)benzamide
CID 81308398
N-(2-bicyclo[2.2.1]heptanyl)-4-bromo-3-chlorobenzamide
CID 81306954
N-(2-bicyclo[2.2.1]heptanyl)-3-chloro-4-methoxybenzamide
CID 133178541
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414997
4-amino-N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybenzamide
CID 107075411
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]methanone
CID 115561147
4-(benzenesulfonamido)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-chlorobenzamide
CID 125042197
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 81293317
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-iodobenzamide
CID 2231103
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide (CID 81293727) is 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide is NCC#Cc1ccc(C(=O)NC2CC3CCC2C3)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide?
The InChIKey is ZWJGLPGATWWTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-15-10-14(6-5-12(15)2-1-7-19)17(21)20-16-9-11-3-4-13(16)8-11/h5-6,10-11,13,16H,3-4,7-9,19H2,(H,20,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide?
4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide has a molecular weight of 302.81 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-3-chlorobenzamide is sourced from PubChem (CID 81293727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).