ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate

C17H25NO3 — CID 81400595

IUPACethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCC2(CO)CCCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-2-21-16(20)14-6-8-15(9-7-14)18-12-17(13-19)10-4-3-5-11-17/h6-9,18-19H,2-5,10-13H2,1H3
InChIKeyBFIQTKKOKHVLAR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.22
Rot. Bonds6

About ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate

ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate (PubChem CID 81400595) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
PubChem CID81400595
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCC2(CO)CCCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-2-21-16(20)14-6-8-15(9-7-14)18-12-17(13-19)10-4-3-5-11-17/h6-9,18-19H,2-5,10-13H2,1H3
InChIKeyBFIQTKKOKHVLAR-UHFFFAOYSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-N-methylbenzamide
CID 81413347
ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
CID 81400597
ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-3-carboxylate
CID 103967298
ethyl 4-[(1-phenylcyclohexyl)methylcarbamoylamino]benzoate
CID 14977501
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
[1-[(4-iodoanilino)methyl]cyclohexyl]methanol
CID 81412401
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-3-methylbenzamide
CID 81413360
ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate
CID 3364721
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate (CID 81400595) is ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate is CCOC(=O)c1ccc(NCC2(CO)CCCCC2)cc1.
What is the InChIKey of ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
The InChIKey is BFIQTKKOKHVLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-21-16(20)14-6-8-15(9-7-14)18-12-17(13-19)10-4-3-5-11-17/h6-9,18-19H,2-5,10-13H2,1H3.
What are the key properties of ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate has a molecular weight of 291.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate is sourced from PubChem (CID 81400595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).