3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide

C13H17N3O — CID 43575153

IUPAC3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1cccc(N)c1
InChIInChI=1S/C13H17N3O/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,8,15H2,1-2H3
InChIKeyJSLCGEDEPCUZRK-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.03
Rot. Bonds4

About 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide

3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide (PubChem CID 43575153) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
PubChem CID43575153
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1cccc(N)c1
InChIInChI=1S/C13H17N3O/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,8,15H2,1-2H3
InChIKeyJSLCGEDEPCUZRK-UHFFFAOYSA-N
XLogP2.03
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.03
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

3-amino-N-ethyl-N-propan-2-ylbenzamide;hydrochloride
CID 119705659
3-amino-N-(2-amino-2-oxoethyl)-N-propan-2-ylbenzamide
CID 43572610
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide
CID 81420709
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610
5-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 54917156
4-amino-N-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]benzamide
CID 43579419
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
3-amino-N,N-bis(3-methylbutyl)benzamide
CID 60939254
3-amino-N-butan-2-yl-N-(2-methoxyethyl)benzamide
CID 55001467
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide (CID 43575153) is 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide is CC(C)N(CCC#N)C(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
The InChIKey is JSLCGEDEPCUZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,8,15H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide has a molecular weight of 231.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 43575153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).