N,N-bis(cyanomethyl)-4-propylbenzamide

C14H15N3O — CID 52832525

IUPACN,N-bis(cyanomethyl)-4-propylbenzamide
SMILESCCCc1ccc(C(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C14H15N3O/c1-2-3-12-4-6-13(7-5-12)14(18)17(10-8-15)11-9-16/h4-7H,2-3,10-11H2,1H3
InChIKeyOYBCMWLJHDQUBY-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.13
Rot. Bonds5

About N,N-bis(cyanomethyl)-4-propylbenzamide

N,N-bis(cyanomethyl)-4-propylbenzamide (PubChem CID 52832525) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-propylbenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-propylbenzamide
PubChem CID52832525
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC NameN,N-bis(cyanomethyl)-4-propylbenzamide
SMILESCCCc1ccc(C(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C14H15N3O/c1-2-3-12-4-6-13(7-5-12)14(18)17(10-8-15)11-9-16/h4-7H,2-3,10-11H2,1H3
InChIKeyOYBCMWLJHDQUBY-UHFFFAOYSA-N
XLogP2.13
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(cyanomethyl)-4-ethoxybenzamide
CID 710517
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
4-(cyanomethyl)-N,N-diethylbenzamide
CID 82179217
4-butyl-N,N-diethylbenzamide
CID 60675001
4-[6-(dipropylamino)hexyl]-N,N-diethylbenzamide
CID 58300403
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
2-cyano-N-methyl-N-(4-propylphenyl)acetamide
CID 115172956
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
N,N-bis(cyanomethyl)-6-(propylamino)pyridine-3-carboxamide
CID 55042439
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-propylbenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-propylbenzamide (CID 52832525) is N,N-bis(cyanomethyl)-4-propylbenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-propylbenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-propylbenzamide is CCCc1ccc(C(=O)N(CC#N)CC#N)cc1.
What is the InChIKey of N,N-bis(cyanomethyl)-4-propylbenzamide?
The InChIKey is OYBCMWLJHDQUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-2-3-12-4-6-13(7-5-12)14(18)17(10-8-15)11-9-16/h4-7H,2-3,10-11H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-4-propylbenzamide?
N,N-bis(cyanomethyl)-4-propylbenzamide has a molecular weight of 241.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-propylbenzamide is sourced from PubChem (CID 52832525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).