methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate

C16H24N2O2 — CID 115546284

IUPACmethyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
SMILESCCC1CCCN(c2cccc(C(=O)OC)c2N)CC1
InChIInChI=1S/C16H24N2O2/c1-3-12-6-5-10-18(11-9-12)14-8-4-7-13(15(14)17)16(19)20-2/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3
InChIKeyXOYUQFYHXVXZKK-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate

methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate (PubChem CID 115546284) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
PubChem CID115546284
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
SMILESCCC1CCCN(c2cccc(C(=O)OC)c2N)CC1
InChIInChI=1S/C16H24N2O2/c1-3-12-6-5-10-18(11-9-12)14-8-4-7-13(15(14)17)16(19)20-2/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3
InChIKeyXOYUQFYHXVXZKK-UHFFFAOYSA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.07
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 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 2-amino-3-(2-ethylmorpholin-4-yl)benzoate
CID 113332612
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
methyl 5-amino-6-(4-ethylazepan-1-yl)pyridine-2-carboxylate
CID 114406752
1-[2-(4-ethylpiperidin-1-yl)phenyl]ethanone
CID 61420820

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate?
The IUPAC name of methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate (CID 115546284) is methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate is CCC1CCCN(c2cccc(C(=O)OC)c2N)CC1.
What is the InChIKey of methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate?
The InChIKey is XOYUQFYHXVXZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-12-6-5-10-18(11-9-12)14-8-4-7-13(15(14)17)16(19)20-2/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate?
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate is sourced from PubChem (CID 115546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).