ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate

C16H24N2O3 — CID 83035256

IUPACethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCOC(C)(C)C2)c1N
InChIInChI=1S/C16H24N2O3/c1-4-20-15(19)12-6-5-7-13(14(12)17)18-11-8-9-21-16(2,3)10-11/h5-7,11,18H,4,8-10,17H2,1-3H3
InChIKeyYMBWKJDMDQWIMM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate

ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate (PubChem CID 83035256) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate
PubChem CID83035256
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCOC(C)(C)C2)c1N
InChIInChI=1S/C16H24N2O3/c1-4-20-15(19)12-6-5-7-13(14(12)17)18-11-8-9-21-16(2,3)10-11/h5-7,11,18H,4,8-10,17H2,1-3H3
InChIKeyYMBWKJDMDQWIMM-UHFFFAOYSA-N
XLogP2.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.82
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 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799
3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid
CID 112579411
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate
CID 114550835
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
2,2-dimethyl-N-(3-methyl-2-nitrophenyl)oxan-4-amine
CID 102605268
1-N-(2,2-dimethyloxan-4-yl)-2-methylbenzene-1,4-diamine
CID 83028141
N-(2,2-dimethyloxan-4-yl)-2-methylpyridin-3-amine
CID 79042204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate (CID 83035256) is ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate is CCOC(=O)c1cccc(NC2CCOC(C)(C)C2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate?
The InChIKey is YMBWKJDMDQWIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-20-15(19)12-6-5-7-13(14(12)17)18-11-8-9-21-16(2,3)10-11/h5-7,11,18H,4,8-10,17H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate?
ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate is sourced from PubChem (CID 83035256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).