3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide

C12H14ClN3O — CID 63221612

IUPAC3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H14ClN3O/c1-8(5-6-14)16(2)12(17)9-3-4-10(13)11(15)7-9/h3-4,7-8H,5,15H2,1-2H3
InChIKeyAPGOEAMWVNVUPU-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.30
Rot. Bonds3

About 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide

3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide (PubChem CID 63221612) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
PubChem CID63221612
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H14ClN3O/c1-8(5-6-14)16(2)12(17)9-3-4-10(13)11(15)7-9/h3-4,7-8H,5,15H2,1-2H3
InChIKeyAPGOEAMWVNVUPU-UHFFFAOYSA-N
XLogP2.30
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.30
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-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
3-amino-4-chloro-N-ethyl-N-propan-2-ylbenzamide
CID 43265294
3-amino-4-chloro-N-methyl-N-(2-methylbutyl)benzamide
CID 43295327
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
3,6-dichloro-N-[(2S)-1-cyanopropan-2-yl]-N-methylpyridine-2-carboxamide
CID 95034090
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
3-amino-4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbenzamide
CID 79483264
4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
CID 97082907

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
The IUPAC name of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide (CID 63221612) is 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide is CC(CC#N)N(C)C(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
The InChIKey is APGOEAMWVNVUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(5-6-14)16(2)12(17)9-3-4-10(13)11(15)7-9/h3-4,7-8H,5,15H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide?
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide has a molecular weight of 251.72 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 63221612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).