2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate

C17H26ClNO2 — CID 162345195

IUPAC2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-5-7-8-13(6-2)12-21-17(20)14-9-10-16(19(3)4)15(18)11-14/h9-11,13H,5-8,12H2,1-4H3
InChIKeyHZLATPYTGPYDOF-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.78
Rot. Bonds8

About 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate

2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate (PubChem CID 162345195) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate
PubChem CID162345195
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-5-7-8-13(6-2)12-21-17(20)14-9-10-16(19(3)4)15(18)11-14/h9-11,13H,5-8,12H2,1-4H3
InChIKeyHZLATPYTGPYDOF-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
CID 63447147
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-ethylhexyl 4-formylbenzoate
CID 138566584
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate?
The IUPAC name of 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate (CID 162345195) is 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate.
What is the SMILES notation for 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate?
The canonical SMILES for 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate is CCCCC(CC)COC(=O)c1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate?
The InChIKey is HZLATPYTGPYDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-5-7-8-13(6-2)12-21-17(20)14-9-10-16(19(3)4)15(18)11-14/h9-11,13H,5-8,12H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate?
2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate has a molecular weight of 311.85 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate is sourced from PubChem (CID 162345195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).