3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid

C12H15NO4 — CID 106930001

IUPAC3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCOCC1CC1
InChIInChI=1S/C12H15NO4/c13-10-5-9(12(14)15)3-4-11(10)17-7-16-6-8-1-2-8/h3-5,8H,1-2,6-7,13H2,(H,14,15)
InChIKeyLGINMIHDGFLCQM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.73
Rot. Bonds6

About 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid

3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid (PubChem CID 106930001) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid
PubChem CID106930001
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCOCC1CC1
InChIInChI=1S/C12H15NO4/c13-10-5-9(12(14)15)3-4-11(10)17-7-16-6-8-1-2-8/h3-5,8H,1-2,6-7,13H2,(H,14,15)
InChIKeyLGINMIHDGFLCQM-UHFFFAOYSA-N
XLogP1.73
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.73
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
CID 43379773
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
2-(cyclopropylmethoxymethoxy)-4-methylaniline
CID 106928951
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
5-(cyclopropylmethoxymethoxy)pyridine-3-carboxylic acid
CID 106929024
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid?
The IUPAC name of 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid (CID 106930001) is 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid is Nc1cc(C(=O)O)ccc1OCOCC1CC1.
What is the InChIKey of 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid?
The InChIKey is LGINMIHDGFLCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c13-10-5-9(12(14)15)3-4-11(10)17-7-16-6-8-1-2-8/h3-5,8H,1-2,6-7,13H2,(H,14,15).
What are the key properties of 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid?
3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid is sourced from PubChem (CID 106930001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).