2-ethylhexyl 5-amino-2-(dimethylamino)benzoate

C17H28N2O2 — CID 63447147

IUPAC2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
SMILESCCCCC(CC)COC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C17H28N2O2/c1-5-7-8-13(6-2)12-21-17(20)15-11-14(18)9-10-16(15)19(3)4/h9-11,13H,5-8,12,18H2,1-4H3
InChIKeyOFSOEYKGJZVPBO-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.71
Rot. Bonds8

About 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate

2-ethylhexyl 5-amino-2-(dimethylamino)benzoate (PubChem CID 63447147) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
PubChem CID63447147
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
SMILESCCCCC(CC)COC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C17H28N2O2/c1-5-7-8-13(6-2)12-21-17(20)15-11-14(18)9-10-16(15)19(3)4/h9-11,13H,5-8,12,18H2,1-4H3
InChIKeyOFSOEYKGJZVPBO-UHFFFAOYSA-N
XLogP3.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate
CID 162345195
2-ethylhexyl 4-(dimethylamino)-2-ethylbenzoate
CID 68919735
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate (CID 63447147) is 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate is CCCCC(CC)COC(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate?
The InChIKey is OFSOEYKGJZVPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-7-8-13(6-2)12-21-17(20)15-11-14(18)9-10-16(15)19(3)4/h9-11,13H,5-8,12,18H2,1-4H3.
What are the key properties of 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate?
2-ethylhexyl 5-amino-2-(dimethylamino)benzoate has a molecular weight of 292.42 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 63447147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).