5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide

C14H19N3O — CID 102705252

IUPAC5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)N(C)CC(C)C#N)cc1N
InChIInChI=1S/C14H19N3O/c1-9(7-15)8-17(4)14(18)12-6-13(16)11(3)5-10(12)2/h5-6,9H,8,16H2,1-4H3
InChIKeyHTKYSZYGCANUTC-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.12
Rot. Bonds3

About 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide

5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide (PubChem CID 102705252) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide.

Molecular Properties

Compound Name5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide
PubChem CID102705252
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)N(C)CC(C)C#N)cc1N
InChIInChI=1S/C14H19N3O/c1-9(7-15)8-17(4)14(18)12-6-13(16)11(3)5-10(12)2/h5-6,9H,8,16H2,1-4H3
InChIKeyHTKYSZYGCANUTC-UHFFFAOYSA-N
XLogP2.12
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
CID 112750818
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
N-(2-cyanopropyl)-2,4,5-trimethoxy-N-methylbenzamide
CID 47861546
5-amino-2,4-dimethyl-N,N-bis(2-methylpropyl)benzamide
CID 102705085
2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
CID 55021092
2-amino-N-(2-cyanopropyl)-5-fluoro-N-methylpyridine-3-carboxamide
CID 114034956
5-amino-N-(2-hydroxy-2-methylpropyl)-N,2,4-trimethylbenzamide
CID 102705736
N-(2-cyanopropyl)-N,2,6-trimethylbenzamide
CID 113258335
3-amino-N-(2-cyanopropyl)-N-methylthiophene-2-carboxamide
CID 61114368
N-(2-cyanopropyl)-3-hydroxy-N,2-dimethylbenzamide
CID 82829304
N-(2-cyanopropyl)-N,5-dimethylthiophene-2-carboxamide
CID 55207587
3-amino-N-(2-cyanopropyl)-4-ethoxy-N-methylbenzamide
CID 61116071

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide?
The IUPAC name of 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide (CID 102705252) is 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide.
What is the SMILES notation for 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide?
The canonical SMILES for 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide is Cc1cc(C)c(C(=O)N(C)CC(C)C#N)cc1N.
What is the InChIKey of 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide?
The InChIKey is HTKYSZYGCANUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9(7-15)8-17(4)14(18)12-6-13(16)11(3)5-10(12)2/h5-6,9H,8,16H2,1-4H3.
What are the key properties of 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide?
5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide has a molecular weight of 245.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide is sourced from PubChem (CID 102705252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).