3-aminobenzoic acid;ethoxyethane

C11H17NO3 — CID 70021717

IUPAC3-aminobenzoic acid;ethoxyethane
SMILESCCOCC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C4H10O/c8-6-3-1-2-5(4-6)7(9)10;1-3-5-4-2/h1-4H,8H2,(H,9,10);3-4H2,1-2H3
InChIKeyDLDINWYRMWJOPK-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.01
Rot. Bonds3

About 3-aminobenzoic acid;ethoxyethane

3-aminobenzoic acid;ethoxyethane (PubChem CID 70021717) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-aminobenzoic acid;ethoxyethane.

Molecular Properties

Compound Name3-aminobenzoic acid;ethoxyethane
PubChem CID70021717
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-aminobenzoic acid;ethoxyethane
SMILESCCOCC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C4H10O/c8-6-3-1-2-5(4-6)7(9)10;1-3-5-4-2/h1-4H,8H2,(H,9,10);3-4H2,1-2H3
InChIKeyDLDINWYRMWJOPK-UHFFFAOYSA-N
XLogP2.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
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3-aminobenzoic acid;ethyl methanesulfonate
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3-aminobenzoic acid;azane
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3-aminobenzoic acid;prop-1-yne
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3-(3-aminobenzoyl)benzoic acid
CID 18974175
3-aminobenzoic acid;hex-2-yne
CID 70506207
1-(3-aminophenyl)-2,2-dimethylpentan-1-one
CID 151174957
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
benzoic acid;chloroform;ethoxyethane;hydrochloride
CID 70571094
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
tetradecyl 3-aminobenzoate
CID 139931873

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;ethoxyethane?
The IUPAC name of 3-aminobenzoic acid;ethoxyethane (CID 70021717) is 3-aminobenzoic acid;ethoxyethane.
What is the SMILES notation for 3-aminobenzoic acid;ethoxyethane?
The canonical SMILES for 3-aminobenzoic acid;ethoxyethane is CCOCC.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;ethoxyethane?
The InChIKey is DLDINWYRMWJOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C4H10O/c8-6-3-1-2-5(4-6)7(9)10;1-3-5-4-2/h1-4H,8H2,(H,9,10);3-4H2,1-2H3.
What are the key properties of 3-aminobenzoic acid;ethoxyethane?
3-aminobenzoic acid;ethoxyethane has a molecular weight of 211.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;ethoxyethane is sourced from PubChem (CID 70021717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).