methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate

C16H26N2O2 — CID 61437988

IUPACmethyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
SMILESCCC(CC)CN(CC)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C16H26N2O2/c1-5-12(6-2)11-18(7-3)15-9-8-13(10-14(15)17)16(19)20-4/h8-10,12H,5-7,11,17H2,1-4H3
InChIKeyATVURVGJFAUFAD-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.32
Rot. Bonds7

About methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate

methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate (PubChem CID 61437988) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
PubChem CID61437988
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namemethyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
SMILESCCC(CC)CN(CC)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C16H26N2O2/c1-5-12(6-2)11-18(7-3)15-9-8-13(10-14(15)17)16(19)20-4/h8-10,12H,5-7,11,17H2,1-4H3
InChIKeyATVURVGJFAUFAD-UHFFFAOYSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190569
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
methyl 3-amino-4-(N-ethyl-2-methylanilino)benzoate
CID 61306524
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
CID 113468914
ethyl 2-amino-5-[ethyl(2-ethylbutyl)amino]benzoate
CID 63423704
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate (CID 61437988) is methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate is CCC(CC)CN(CC)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate?
The InChIKey is ATVURVGJFAUFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-12(6-2)11-18(7-3)15-9-8-13(10-14(15)17)16(19)20-4/h8-10,12H,5-7,11,17H2,1-4H3.
What are the key properties of methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate?
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate is sourced from PubChem (CID 61437988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).