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

C11H13ClN2O3 — CID 82786855

IUPAC[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
SMILESCNC(=O)CCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-14-10(15)4-5-17-11(16)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyWVNHDWOJAMRAHW-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.22
Rot. Bonds4

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

[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate (PubChem CID 82786855) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
PubChem CID82786855
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
SMILESCNC(=O)CCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-14-10(15)4-5-17-11(16)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyWVNHDWOJAMRAHW-UHFFFAOYSA-N
XLogP1.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
CID 63892536
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
[3-(methylamino)-3-oxopropyl] 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 71978770
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate (CID 82786855) is [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate is CNC(=O)CCOC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate?
The InChIKey is WVNHDWOJAMRAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-14-10(15)4-5-17-11(16)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5,13H2,1H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate?
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate has a molecular weight of 256.69 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82786855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).