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

C12H16ClNO3 — CID 90219737

IUPACmethyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
SMILESCOCCCc1cc(C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C12H16ClNO3/c1-16-5-3-4-8-6-9(12(15)17-2)10(13)7-11(8)14/h6-7H,3-5,14H2,1-2H3
InChIKeyMFXZHTQKLSOPFI-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.29
Rot. Bonds5

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

methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate (PubChem CID 90219737) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
PubChem CID90219737
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
SMILESCOCCCc1cc(C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C12H16ClNO3/c1-16-5-3-4-8-6-9(12(15)17-2)10(13)7-11(8)14/h6-7H,3-5,14H2,1-2H3
InChIKeyMFXZHTQKLSOPFI-UHFFFAOYSA-N
XLogP2.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
CID 90219733
methyl 5-amino-2-chloro-4-propoxybenzoate
CID 112757042
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
methyl 4-amino-2-bromo-5-propylbenzoate
CID 166893041
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
CID 100769716

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate?
The IUPAC name of methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate (CID 90219737) is methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate?
The canonical SMILES for methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate is COCCCc1cc(C(=O)OC)c(Cl)cc1N.
What is the InChIKey of methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate?
The InChIKey is MFXZHTQKLSOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-16-5-3-4-8-6-9(12(15)17-2)10(13)7-11(8)14/h6-7H,3-5,14H2,1-2H3.
What are the key properties of methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate?
methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate has a molecular weight of 257.72 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate is sourced from PubChem (CID 90219737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).