4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide

C17H23ClN2O — CID 81294052

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
SMILESCC(C)CCC(C)NC(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-12(2)6-7-13(3)20-17(21)15-9-8-14(5-4-10-19)16(18)11-15/h8-9,11-13H,6-7,10,19H2,1-3H3,(H,20,21)
InChIKeyBFTWYTJZYOCEHS-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.20
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide (PubChem CID 81294052) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
PubChem CID81294052
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
SMILESCC(C)CCC(C)NC(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-12(2)6-7-13(3)20-17(21)15-9-8-14(5-4-10-19)16(18)11-15/h8-9,11-13H,6-7,10,19H2,1-3H3,(H,20,21)
InChIKeyBFTWYTJZYOCEHS-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.20
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

4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414997
4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
CID 81292464
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
CID 81295267
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 81295846
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide (CID 81294052) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide is CC(C)CCC(C)NC(=O)c1ccc(C#CCN)c(Cl)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide?
The InChIKey is BFTWYTJZYOCEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12(2)6-7-13(3)20-17(21)15-9-8-14(5-4-10-19)16(18)11-15/h8-9,11-13H,6-7,10,19H2,1-3H3,(H,20,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide has a molecular weight of 306.84 g/mol, XLogP of 3.20, 5 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)-3-chloro-N-(5-methylhexan-2-yl)benzamide is sourced from PubChem (CID 81294052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).