methyl 2-amino-6-(3-methoxypropoxy)benzoate

C12H17NO4 — CID 107341764

IUPACmethyl 2-amino-6-(3-methoxypropoxy)benzoate
SMILESCOCCCOc1cccc(N)c1C(=O)OC
InChIInChI=1S/C12H17NO4/c1-15-7-4-8-17-10-6-3-5-9(13)11(10)12(14)16-2/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyKRVPYVULVVQKHA-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.47
Rot. Bonds6

About methyl 2-amino-6-(3-methoxypropoxy)benzoate

methyl 2-amino-6-(3-methoxypropoxy)benzoate (PubChem CID 107341764) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-amino-6-(3-methoxypropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(3-methoxypropoxy)benzoate
PubChem CID107341764
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-amino-6-(3-methoxypropoxy)benzoate
SMILESCOCCCOc1cccc(N)c1C(=O)OC
InChIInChI=1S/C12H17NO4/c1-15-7-4-8-17-10-6-3-5-9(13)11(10)12(14)16-2/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyKRVPYVULVVQKHA-UHFFFAOYSA-N
XLogP1.47
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
CID 107341796
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 2-(3-aminooxypropoxy)-6-hydroxybenzoate
CID 141342760
3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
CID 107341870
methyl 2-amino-6-[(4-chlorophenyl)methoxy]benzoate
CID 107341908
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-[(2,3-dichlorophenyl)methoxy]benzoate
CID 107341836
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
methyl 2-amino-6-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoate
CID 107341890

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(3-methoxypropoxy)benzoate?
The IUPAC name of methyl 2-amino-6-(3-methoxypropoxy)benzoate (CID 107341764) is methyl 2-amino-6-(3-methoxypropoxy)benzoate.
What is the SMILES notation for methyl 2-amino-6-(3-methoxypropoxy)benzoate?
The canonical SMILES for methyl 2-amino-6-(3-methoxypropoxy)benzoate is COCCCOc1cccc(N)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-6-(3-methoxypropoxy)benzoate?
The InChIKey is KRVPYVULVVQKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-15-7-4-8-17-10-6-3-5-9(13)11(10)12(14)16-2/h3,5-6H,4,7-8,13H2,1-2H3.
What are the key properties of methyl 2-amino-6-(3-methoxypropoxy)benzoate?
methyl 2-amino-6-(3-methoxypropoxy)benzoate has a molecular weight of 239.27 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(3-methoxypropoxy)benzoate is sourced from PubChem (CID 107341764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).