1-ethoxypropan-2-yl 2,4-diaminobenzoate

C12H18N2O3 — CID 103489471

IUPAC1-ethoxypropan-2-yl 2,4-diaminobenzoate
SMILESCCOCC(C)OC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H18N2O3/c1-3-16-7-8(2)17-12(15)10-5-4-9(13)6-11(10)14/h4-6,8H,3,7,13-14H2,1-2H3
InChIKeyCVEQVUDEXOBONA-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.43
Rot. Bonds5

About 1-ethoxypropan-2-yl 2,4-diaminobenzoate

1-ethoxypropan-2-yl 2,4-diaminobenzoate (PubChem CID 103489471) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 2,4-diaminobenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 2,4-diaminobenzoate
PubChem CID103489471
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-ethoxypropan-2-yl 2,4-diaminobenzoate
SMILESCCOCC(C)OC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H18N2O3/c1-3-16-7-8(2)17-12(15)10-5-4-9(13)6-11(10)14/h4-6,8H,3,7,13-14H2,1-2H3
InChIKeyCVEQVUDEXOBONA-UHFFFAOYSA-N
XLogP1.43
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
CID 103489075
1-ethoxypropan-2-yl 5-amino-2-chloropyridine-4-carboxylate
CID 114090919
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103489403
1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037
1-ethoxypropan-2-yl 6-aminopyridine-3-carboxylate
CID 103489205
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 2,4-diaminobenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 2,4-diaminobenzoate (CID 103489471) is 1-ethoxypropan-2-yl 2,4-diaminobenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 2,4-diaminobenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 2,4-diaminobenzoate is CCOCC(C)OC(=O)c1ccc(N)cc1N.
What is the InChIKey of 1-ethoxypropan-2-yl 2,4-diaminobenzoate?
The InChIKey is CVEQVUDEXOBONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-16-7-8(2)17-12(15)10-5-4-9(13)6-11(10)14/h4-6,8H,3,7,13-14H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 2,4-diaminobenzoate?
1-ethoxypropan-2-yl 2,4-diaminobenzoate has a molecular weight of 238.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 2,4-diaminobenzoate is sourced from PubChem (CID 103489471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).