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

C12H14IN3O — CID 112750818

IUPAC4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(N)c(I)c1
InChIInChI=1S/C12H14IN3O/c1-8(6-14)7-16(2)12(17)9-3-4-11(15)10(13)5-9/h3-5,8H,7,15H2,1-2H3
InChIKeyVSJPUPXCJZUHPT-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.11
Rot. Bonds3

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

4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide (PubChem CID 112750818) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
PubChem CID112750818
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(N)c(I)c1
InChIInChI=1S/C12H14IN3O/c1-8(6-14)7-16(2)12(17)9-3-4-11(15)10(13)5-9/h3-5,8H,7,15H2,1-2H3
InChIKeyVSJPUPXCJZUHPT-UHFFFAOYSA-N
XLogP2.11
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-(2-cyanopropyl)-4-ethoxy-N-methylbenzamide
CID 61116071
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390
5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide
CID 102705252
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359
N-(2-cyanopropyl)-N-methyl-3-propan-2-yloxybenzamide
CID 62919125
N-[(2R)-2-cyanopropyl]-N-methyl-4-[methyl(propyl)amino]benzamide
CID 95048192
3-amino-N-(2-cyanopropyl)-N-methylthiophene-2-carboxamide
CID 61114368
N-(2-cyanopropyl)-2-fluoro-N-methylpyridine-4-carboxamide
CID 61293660
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
4-amino-N-(2-hydroxyethyl)-3-iodo-N-propan-2-ylbenzamide
CID 112750807

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide?
The IUPAC name of 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide (CID 112750818) is 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide.
What is the SMILES notation for 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide?
The canonical SMILES for 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide is CC(C#N)CN(C)C(=O)c1ccc(N)c(I)c1.
What is the InChIKey of 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide?
The InChIKey is VSJPUPXCJZUHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-8(6-14)7-16(2)12(17)9-3-4-11(15)10(13)5-9/h3-5,8H,7,15H2,1-2H3.
What are the key properties of 4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide?
4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide has a molecular weight of 343.17 g/mol, XLogP of 2.11, 3 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)-3-iodo-N-methylbenzamide is sourced from PubChem (CID 112750818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).