3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide

C14H18N2O — CID 60821032

IUPAC3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C14H18N2O/c1-3-16(4-2)14(17)13-9-5-7-12(11-13)8-6-10-15/h5,7,9,11H,3-4,10,15H2,1-2H3
InChIKeyDWMSLGXNLRNDFP-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.48
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide

3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide (PubChem CID 60821032) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
PubChem CID60821032
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C14H18N2O/c1-3-16(4-2)14(17)13-9-5-7-12(11-13)8-6-10-15/h5,7,9,11H,3-4,10,15H2,1-2H3
InChIKeyDWMSLGXNLRNDFP-UHFFFAOYSA-N
XLogP1.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N,N-bis(2-methylpropyl)benzamide
CID 61378884
3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
CID 54921681
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61438969
3-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-propylbenzamide
CID 60822484
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
CID 63286904
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-N-cyclohexyl-N-methylbenzamide
CID 60820921
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
3-(3-aminoprop-1-ynyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63208988
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
CID 106331050
3-(3-aminoprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82748470
5-(3-aminoprop-1-ynyl)-N,N-diethylthiophene-3-carboxamide
CID 79696521

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide (CID 60821032) is 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide?
The InChIKey is DWMSLGXNLRNDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-16(4-2)14(17)13-9-5-7-12(11-13)8-6-10-15/h5,7,9,11H,3-4,10,15H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide?
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide has a molecular weight of 230.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide is sourced from PubChem (CID 60821032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).