3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide

C14H12N4O — CID 54921681

IUPAC3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C14H12N4O/c15-6-2-4-12-3-1-5-13(11-12)14(19)18(9-7-16)10-8-17/h1,3,5,11H,6,9-10,15H2
InChIKeyZZPOQIZZWWLDDQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.49
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide

3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide (PubChem CID 54921681) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
PubChem CID54921681
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C14H12N4O/c15-6-2-4-12-3-1-5-13(11-12)14(19)18(9-7-16)10-8-17/h1,3,5,11H,6,9-10,15H2
InChIKeyZZPOQIZZWWLDDQ-UHFFFAOYSA-N
XLogP0.49
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
3-(3-aminoprop-1-ynyl)-N,N-bis(2-methylpropyl)benzamide
CID 61378884
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
CID 63286904
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
3-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-propylbenzamide
CID 60822484
3-(3-aminoprop-1-ynyl)-N-cyclohexyl-N-methylbenzamide
CID 60820921
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61438969
3-(3-aminoprop-1-ynyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63208988
3-(3-aminoprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82748470
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
3-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)benzamide
CID 113485892

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide (CID 54921681) is 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide is N#CCN(CC#N)C(=O)c1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide?
The InChIKey is ZZPOQIZZWWLDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c15-6-2-4-12-3-1-5-13(11-12)14(19)18(9-7-16)10-8-17/h1,3,5,11H,6,9-10,15H2.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide?
3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide has a molecular weight of 252.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide is sourced from PubChem (CID 54921681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).