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

C15H23N3O2 — CID 71766931

IUPACethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(N)CC2)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(19)10-3-8-14(13(17)9-10)18-12-6-4-11(16)5-7-12/h3,8-9,11-12,18H,2,4-7,16-17H2,1H3
InChIKeyTZDJCOUWBDOVEA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.13
Rot. Bonds4

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

ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate (PubChem CID 71766931) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate
PubChem CID71766931
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nameethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(N)CC2)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(19)10-3-8-14(13(17)9-10)18-12-6-4-11(16)5-7-12/h3,8-9,11-12,18H,2,4-7,16-17H2,1H3
InChIKeyTZDJCOUWBDOVEA-UHFFFAOYSA-N
XLogP2.13
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate (CID 71766931) is ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate is CCOC(=O)c1ccc(NC2CCC(N)CC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate?
The InChIKey is TZDJCOUWBDOVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-20-15(19)10-3-8-14(13(17)9-10)18-12-6-4-11(16)5-7-12/h3,8-9,11-12,18H,2,4-7,16-17H2,1H3.
What are the key properties of ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate?
ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate has a molecular weight of 277.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate is sourced from PubChem (CID 71766931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).