4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide

C14H19N3O — CID 54906117

IUPAC4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C14H19N3O/c1-4-17(9-10(2)8-15)14(18)12-5-6-13(16)11(3)7-12/h5-7,10H,4,9,16H2,1-3H3
InChIKeyTXZJHTIQGVEAFD-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.20
Rot. Bonds4

About 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide

4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide (PubChem CID 54906117) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
PubChem CID54906117
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C14H19N3O/c1-4-17(9-10(2)8-15)14(18)12-5-6-13(16)11(3)7-12/h5-7,10H,4,9,16H2,1-3H3
InChIKeyTXZJHTIQGVEAFD-UHFFFAOYSA-N
XLogP2.20
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.20
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

N-(2-cyanopropyl)-N-ethyl-3-methyl-4-(methylamino)benzamide
CID 63213768
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methoxybenzamide
CID 104782607
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
N-(2-cyanopropyl)-N-ethyl-4-hydrazinylbenzamide
CID 62248085
6-bromo-N-(2-cyanopropyl)-N-ethylnaphthalene-2-carboxamide
CID 115283254
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide
CID 62680537
N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94649673
4-amino-N-[2-(dimethylamino)ethyl]-3-methyl-N-(2-methylpropyl)benzamide
CID 60954175
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide (CID 54906117) is 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide is CCN(CC(C)C#N)C(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide?
The InChIKey is TXZJHTIQGVEAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-17(9-10(2)8-15)14(18)12-5-6-13(16)11(3)7-12/h5-7,10H,4,9,16H2,1-3H3.
What are the key properties of 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide?
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide has a molecular weight of 245.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 54906117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).