ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate

C14H22N2O3 — CID 82785251

IUPACethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
SMILESCCOCC(C)Nc1cc(C(=O)OCC)ccc1N
InChIInChI=1S/C14H22N2O3/c1-4-18-9-10(3)16-13-8-11(6-7-12(13)15)14(17)19-5-2/h6-8,10,16H,4-5,9,15H2,1-3H3
InChIKeyCKFHOZHWXPHYID-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.28
Rot. Bonds7

About ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate

ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate (PubChem CID 82785251) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
PubChem CID82785251
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
SMILESCCOCC(C)Nc1cc(C(=O)OCC)ccc1N
InChIInChI=1S/C14H22N2O3/c1-4-18-9-10(3)16-13-8-11(6-7-12(13)15)14(17)19-5-2/h6-8,10,16H,4-5,9,15H2,1-3H3
InChIKeyCKFHOZHWXPHYID-UHFFFAOYSA-N
XLogP2.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.28
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

ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
CID 82796257
ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 82776751
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
4-amino-3-(1-ethoxypropan-2-ylamino)benzenesulfonamide
CID 82908006
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
3-(1-ethoxypropan-2-ylamino)-4-methoxybenzamide
CID 115928740
ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
CID 82795801
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate?
The IUPAC name of ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate (CID 82785251) is ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate is CCOCC(C)Nc1cc(C(=O)OCC)ccc1N.
What is the InChIKey of ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate?
The InChIKey is CKFHOZHWXPHYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-18-9-10(3)16-13-8-11(6-7-12(13)15)14(17)19-5-2/h6-8,10,16H,4-5,9,15H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate?
ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate has a molecular weight of 266.34 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate is sourced from PubChem (CID 82785251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).