[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate

C12H15ClN2O3 — CID 82786860

IUPAC[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
SMILESCNC(=O)CCCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-15-11(16)3-2-6-18-12(17)8-4-5-10(14)9(13)7-8/h4-5,7H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyFBTJRGFPBVIFFV-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.61
Rot. Bonds5

About [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate

[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate (PubChem CID 82786860) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
PubChem CID82786860
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
SMILESCNC(=O)CCCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-15-11(16)3-2-6-18-12(17)8-4-5-10(14)9(13)7-8/h4-5,7H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyFBTJRGFPBVIFFV-UHFFFAOYSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate 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-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
CID 63892536
6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
CID 63890602
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
4-(4-amino-3-methylphenoxy)-N-methylbutanamide
CID 63892855
[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
CID 63891251

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate?
The IUPAC name of [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate (CID 82786860) is [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate.
What is the SMILES notation for [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate?
The canonical SMILES for [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate is CNC(=O)CCCOC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate?
The InChIKey is FBTJRGFPBVIFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15-11(16)3-2-6-18-12(17)8-4-5-10(14)9(13)7-8/h4-5,7H,2-3,6,14H2,1H3,(H,15,16).
What are the key properties of [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate?
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate has a molecular weight of 270.72 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82786860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).