2-ethylhexyl 2,4-diamino-3-methylbenzoate

C16H26N2O2 — CID 57072816

IUPAC2-ethylhexyl 2,4-diamino-3-methylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N)c(C)c1N
InChIInChI=1S/C16H26N2O2/c1-4-6-7-12(5-2)10-20-16(19)13-8-9-14(17)11(3)15(13)18/h8-9,12H,4-7,10,17-18H2,1-3H3
InChIKeyLZZJWYUZGJBSLJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.53
Rot. Bonds7

About 2-ethylhexyl 2,4-diamino-3-methylbenzoate

2-ethylhexyl 2,4-diamino-3-methylbenzoate (PubChem CID 57072816) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-ethylhexyl 2,4-diamino-3-methylbenzoate.

Molecular Properties

Compound Name2-ethylhexyl 2,4-diamino-3-methylbenzoate
PubChem CID57072816
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-ethylhexyl 2,4-diamino-3-methylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N)c(C)c1N
InChIInChI=1S/C16H26N2O2/c1-4-6-7-12(5-2)10-20-16(19)13-8-9-14(17)11(3)15(13)18/h8-9,12H,4-7,10,17-18H2,1-3H3
InChIKeyLZZJWYUZGJBSLJ-UHFFFAOYSA-N
XLogP3.53
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,4-diamino-3-methylbenzoate?
The IUPAC name of 2-ethylhexyl 2,4-diamino-3-methylbenzoate (CID 57072816) is 2-ethylhexyl 2,4-diamino-3-methylbenzoate.
What is the SMILES notation for 2-ethylhexyl 2,4-diamino-3-methylbenzoate?
The canonical SMILES for 2-ethylhexyl 2,4-diamino-3-methylbenzoate is CCCCC(CC)COC(=O)c1ccc(N)c(C)c1N.
What is the InChIKey of 2-ethylhexyl 2,4-diamino-3-methylbenzoate?
The InChIKey is LZZJWYUZGJBSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-6-7-12(5-2)10-20-16(19)13-8-9-14(17)11(3)15(13)18/h8-9,12H,4-7,10,17-18H2,1-3H3.
What are the key properties of 2-ethylhexyl 2,4-diamino-3-methylbenzoate?
2-ethylhexyl 2,4-diamino-3-methylbenzoate has a molecular weight of 278.40 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,4-diamino-3-methylbenzoate is sourced from PubChem (CID 57072816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).