2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate

C18H28N2O3 — CID 146987080

IUPAC2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate
SMILESNCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1
InChIInChI=1S/C18H28N2O3/c19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h6-7,13-14H,1-5,8-12,19-20H2
InChIKeyAPLUAJIKTNNCNZ-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.52
Rot. Bonds8

About 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate

2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate (PubChem CID 146987080) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate
PubChem CID146987080
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate
SMILESNCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1
InChIInChI=1S/C18H28N2O3/c19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h6-7,13-14H,1-5,8-12,19-20H2
InChIKeyAPLUAJIKTNNCNZ-UHFFFAOYSA-N
XLogP2.52
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate
CID 161183249
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434
5-chloro-2-(cyclohexylmethyl)aniline
CID 105481516
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
CID 159101265
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate
CID 159290594

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
The IUPAC name of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate (CID 146987080) is 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate is NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
The InChIKey is APLUAJIKTNNCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h6-7,13-14H,1-5,8-12,19-20H2.
What are the key properties of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate has a molecular weight of 320.43 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate is sourced from PubChem (CID 146987080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).