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

C16H24N2O2 — CID 130332687

IUPACethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC2CCC(N)CC2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-3-20-16(19)12-4-9-15(11(2)10-12)18-14-7-5-13(17)6-8-14/h4,9-10,13-14,18H,3,5-8,17H2,1-2H3
InChIKeyPXUYSSNWOOTRTB-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.85
Rot. Bonds4

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

ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate (PubChem CID 130332687) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
PubChem CID130332687
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC2CCC(N)CC2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-3-20-16(19)12-4-9-15(11(2)10-12)18-14-7-5-13(17)6-8-14/h4,9-10,13-14,18H,3,5-8,17H2,1-2H3
InChIKeyPXUYSSNWOOTRTB-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 4-(4-aminocyclohexyl)oxybenzoate
CID 16756169
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
ethyl 3-[(4-propylcyclohexyl)amino]benzoate
CID 43139424
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
3-[(4-aminocyclohexyl)amino]-N,4-dimethylbenzamide
CID 79730916
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate (CID 130332687) is ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC2CCC(N)CC2)c(C)c1.
What is the InChIKey of ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate?
The InChIKey is PXUYSSNWOOTRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-20-16(19)12-4-9-15(11(2)10-12)18-14-7-5-13(17)6-8-14/h4,9-10,13-14,18H,3,5-8,17H2,1-2H3.
What are the key properties of ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate?
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate has a molecular weight of 276.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate is sourced from PubChem (CID 130332687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).