4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide

C13H16ClN3O — CID 61110331

IUPAC4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-17(8-9(2)7-15)13(18)11-5-4-10(16)6-12(11)14/h4-6,9H,3,8,16H2,1-2H3
InChIKeyTWYOLXFEYUVIHV-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.54
Rot. Bonds4

About 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide

4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide (PubChem CID 61110331) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
PubChem CID61110331
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-3-17(8-9(2)7-15)13(18)11-5-4-10(16)6-12(11)14/h4-6,9H,3,8,16H2,1-2H3
InChIKeyTWYOLXFEYUVIHV-UHFFFAOYSA-N
XLogP2.54
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.54
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-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide
CID 66463593
4-chloro-N-(2-cyanopropyl)-N-ethyl-2-hydroxybenzamide
CID 54988577
4-amino-2-chloro-N,N-bis(2-methylpropyl)benzamide
CID 43587105
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
CID 114343549
4-amino-N-benzyl-2-chloro-N-ethylbenzamide
CID 28748815
5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535
4-amino-2-chloro-N-[3-(dimethylamino)propyl]-N-ethylbenzamide
CID 102990858
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
2-amino-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
CID 62186486
5-chloro-N-[(2R)-2-cyanopropyl]-N-ethylquinoline-8-carboxamide
CID 95281732
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The IUPAC name of 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide (CID 61110331) is 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide.
What is the SMILES notation for 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The canonical SMILES for 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide is CCN(CC(C)C#N)C(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The InChIKey is TWYOLXFEYUVIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-17(8-9(2)7-15)13(18)11-5-4-10(16)6-12(11)14/h4-6,9H,3,8,16H2,1-2H3.
What are the key properties of 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide has a molecular weight of 265.74 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide is sourced from PubChem (CID 61110331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).