methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate

C16H24N2O2 — CID 61468296

IUPACmethyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
SMILESCCC1CCC(Nc2ccc(C(=O)OC)cc2N)CC1
InChIInChI=1S/C16H24N2O2/c1-3-11-4-7-13(8-5-11)18-15-9-6-12(10-14(15)17)16(19)20-2/h6,9-11,13,18H,3-5,7-8,17H2,1-2H3
InChIKeyRGDGWMITRMSEPT-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds4

About methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate

methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate (PubChem CID 61468296) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
PubChem CID61468296
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
SMILESCCC1CCC(Nc2ccc(C(=O)OC)cc2N)CC1
InChIInChI=1S/C16H24N2O2/c1-3-11-4-7-13(8-5-11)18-15-9-6-12(10-14(15)17)16(19)20-2/h6,9-11,13,18H,3-5,7-8,17H2,1-2H3
InChIKeyRGDGWMITRMSEPT-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 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 ≤ 53.44
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

ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
CID 65084484
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
4-amino-3-[(4-ethylcyclohexyl)amino]-N-methylbenzamide
CID 63357473
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
5-amino-2-[(4-ethylcyclohexyl)amino]benzamide
CID 61468335
propan-2-yl 3-amino-4-(cyclohexylamino)benzoate
CID 100620581
(4-ethylcyclohexyl) 3-amino-4-methylbenzoate
CID 64773835
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 61305643
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate (CID 61468296) is methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate is CCC1CCC(Nc2ccc(C(=O)OC)cc2N)CC1.
What is the InChIKey of methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate?
The InChIKey is RGDGWMITRMSEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-11-4-7-13(8-5-11)18-15-9-6-12(10-14(15)17)16(19)20-2/h6,9-11,13,18H,3-5,7-8,17H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate?
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 61468296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).