ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate

C16H24N2O2 — CID 157128896

IUPACethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2CCC(N)CC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-2-20-16(19)13-6-5-12(15(18)10-13)9-11-3-7-14(17)8-4-11/h5-6,10-11,14H,2-4,7-9,17-18H2,1H3
InChIKeyLQENJCRRCNZQOI-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.51
Rot. Bonds4

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

ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate (PubChem CID 157128896) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
PubChem CID157128896
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2CCC(N)CC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-2-20-16(19)13-6-5-12(15(18)10-13)9-11-3-7-14(17)8-4-11/h5-6,10-11,14H,2-4,7-9,17-18H2,1H3
InChIKeyLQENJCRRCNZQOI-UHFFFAOYSA-N
XLogP2.51
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 16756169
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CID 159101265
ethyl 3-amino-4-[(2-ethylpiperidin-1-yl)methyl]benzoate
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ethyl 7-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
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3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate?
The IUPAC name of ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate (CID 157128896) is ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate is CCOC(=O)c1ccc(CC2CCC(N)CC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate?
The InChIKey is LQENJCRRCNZQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-20-16(19)13-6-5-12(15(18)10-13)9-11-3-7-14(17)8-4-11/h5-6,10-11,14H,2-4,7-9,17-18H2,1H3.
What are the key properties of ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate?
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate is sourced from PubChem (CID 157128896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).