ethyl 3-amino-4-(cyclohexylmethylamino)benzoate

C16H24N2O2 — CID 61305342

IUPACethyl 3-amino-4-(cyclohexylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC2CCCCC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-2-20-16(19)13-8-9-15(14(17)10-13)18-11-12-6-4-3-5-7-12/h8-10,12,18H,2-7,11,17H2,1H3
InChIKeyHJNFLZFNCPCZBP-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds5

About ethyl 3-amino-4-(cyclohexylmethylamino)benzoate

ethyl 3-amino-4-(cyclohexylmethylamino)benzoate (PubChem CID 61305342) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 3-amino-4-(cyclohexylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(cyclohexylmethylamino)benzoate
PubChem CID61305342
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 3-amino-4-(cyclohexylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC2CCCCC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-2-20-16(19)13-8-9-15(14(17)10-13)18-11-12-6-4-3-5-7-12/h8-10,12,18H,2-7,11,17H2,1H3
InChIKeyHJNFLZFNCPCZBP-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-4-(cyclohexylmethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
ethyl 3-amino-4-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79072138
1-N-(cyclopentylmethyl)-4-methylbenzene-1,2-diamine
CID 43370979
ethyl 3-amino-4-(piperidin-1-ylamino)benzoate
CID 83023669
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(cyclohexylmethylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(cyclohexylmethylamino)benzoate (CID 61305342) is ethyl 3-amino-4-(cyclohexylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(cyclohexylmethylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(cyclohexylmethylamino)benzoate is CCOC(=O)c1ccc(NCC2CCCCC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(cyclohexylmethylamino)benzoate?
The InChIKey is HJNFLZFNCPCZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-20-16(19)13-8-9-15(14(17)10-13)18-11-12-6-4-3-5-7-12/h8-10,12,18H,2-7,11,17H2,1H3.
What are the key properties of ethyl 3-amino-4-(cyclohexylmethylamino)benzoate?
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(cyclohexylmethylamino)benzoate is sourced from PubChem (CID 61305342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).