dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate

C16H23NO5 — CID 56971607

IUPACdipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1c(C)c(N)c(C)c(C(=O)OCCC)c1O
InChIInChI=1S/C16H23NO5/c1-5-7-21-15(19)11-9(3)13(17)10(4)12(14(11)18)16(20)22-8-6-2/h18H,5-8,17H2,1-4H3
InChIKeyKBUMAJPSLNXSAB-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.72
Rot. Bonds6

About dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate

dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate (PubChem CID 56971607) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
PubChem CID56971607
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namedipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1c(C)c(N)c(C)c(C(=O)OCCC)c1O
InChIInChI=1S/C16H23NO5/c1-5-7-21-15(19)11-9(3)13(17)10(4)12(14(11)18)16(20)22-8-6-2/h18H,5-8,17H2,1-4H3
InChIKeyKBUMAJPSLNXSAB-UHFFFAOYSA-N
XLogP2.72
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
CID 141351148
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
propyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 112723364
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
propyl 2-amino-3-methyl-6-methylsulfanylbenzoate
CID 103996560
methyl 5-amino-2-hydroxy-3-methoxy-4,6-dimethylbenzoate
CID 84689679
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
propyl 3,4,5-trihydroxybenzoate
CID 4947
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924

Frequently Asked Questions

What is the IUPAC name of dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
The IUPAC name of dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate (CID 56971607) is dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
The canonical SMILES for dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate is CCCOC(=O)c1c(C)c(N)c(C)c(C(=O)OCCC)c1O.
What is the InChIKey of dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
The InChIKey is KBUMAJPSLNXSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-7-21-15(19)11-9(3)13(17)10(4)12(14(11)18)16(20)22-8-6-2/h18H,5-8,17H2,1-4H3.
What are the key properties of dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate?
dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 56971607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).