methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate

C13H19ClN2O3 — CID 107195444

IUPACmethyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
SMILESCOCCCCNc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C13H19ClN2O3/c1-18-6-4-3-5-16-12-10(13(17)19-2)7-9(15)8-11(12)14/h7-8,16H,3-6,15H2,1-2H3
InChIKeyVGWHFPKCLMPLDT-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.55
Rot. Bonds7

About methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate

methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate (PubChem CID 107195444) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
PubChem CID107195444
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
SMILESCOCCCCNc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C13H19ClN2O3/c1-18-6-4-3-5-16-12-10(13(17)19-2)7-9(15)8-11(12)14/h7-8,16H,3-6,15H2,1-2H3
InChIKeyVGWHFPKCLMPLDT-UHFFFAOYSA-N
XLogP2.55
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 107195524
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565
2,6-dichloro-1-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-diamine
CID 106890231
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 107196329
methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate (CID 107195444) is methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate is COCCCCNc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate?
The InChIKey is VGWHFPKCLMPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-18-6-4-3-5-16-12-10(13(17)19-2)7-9(15)8-11(12)14/h7-8,16H,3-6,15H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate?
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate has a molecular weight of 286.76 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate is sourced from PubChem (CID 107195444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).