2-ethylhexyl 4-amino-3-methylbenzoate

C16H25NO2 — CID 63446671

IUPAC2-ethylhexyl 4-amino-3-methylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-6-7-13(5-2)11-19-16(18)14-8-9-15(17)12(3)10-14/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyLLVIHSYPJKVTPF-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.95
Rot. Bonds7

About 2-ethylhexyl 4-amino-3-methylbenzoate

2-ethylhexyl 4-amino-3-methylbenzoate (PubChem CID 63446671) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-ethylhexyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-amino-3-methylbenzoate
PubChem CID63446671
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-ethylhexyl 4-amino-3-methylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-6-7-13(5-2)11-19-16(18)14-8-9-15(17)12(3)10-14/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyLLVIHSYPJKVTPF-UHFFFAOYSA-N
XLogP3.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
nonyl 4-amino-3-methylbenzoate
CID 63450150
2-ethylhexyl 4-formylbenzoate
CID 138566584

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-amino-3-methylbenzoate?
The IUPAC name of 2-ethylhexyl 4-amino-3-methylbenzoate (CID 63446671) is 2-ethylhexyl 4-amino-3-methylbenzoate.
What is the SMILES notation for 2-ethylhexyl 4-amino-3-methylbenzoate?
The canonical SMILES for 2-ethylhexyl 4-amino-3-methylbenzoate is CCCCC(CC)COC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 2-ethylhexyl 4-amino-3-methylbenzoate?
The InChIKey is LLVIHSYPJKVTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-6-7-13(5-2)11-19-16(18)14-8-9-15(17)12(3)10-14/h8-10,13H,4-7,11,17H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-amino-3-methylbenzoate?
2-ethylhexyl 4-amino-3-methylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 63446671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).