ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate

C17H25NO3 — CID 81400597

IUPACethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCC1(CO)CCCCC1
InChIInChI=1S/C17H25NO3/c1-2-21-16(20)14-8-4-5-9-15(14)18-12-17(13-19)10-6-3-7-11-17/h4-5,8-9,18-19H,2-3,6-7,10-13H2,1H3
InChIKeyPJXYDCZPYVVTQS-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate

ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate (PubChem CID 81400597) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
PubChem CID81400597
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCC1(CO)CCCCC1
InChIInChI=1S/C17H25NO3/c1-2-21-16(20)14-8-4-5-9-15(14)18-12-17(13-19)10-6-3-7-11-17/h4-5,8-9,18-19H,2-3,6-7,10-13H2,1H3
InChIKeyPJXYDCZPYVVTQS-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

ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-3-carboxylate
CID 103967298
ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
CID 81400595
ethyl 2-(propylamino)benzoate
CID 15662762
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-3-methylbenzamide
CID 81413360
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81413023
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[2-(1-aminocyclobutyl)acetyl]amino]benzoate
CID 79854988
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
The IUPAC name of ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate (CID 81400597) is ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate.
What is the SMILES notation for ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
The canonical SMILES for ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate is CCOC(=O)c1ccccc1NCC1(CO)CCCCC1.
What is the InChIKey of ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
The InChIKey is PJXYDCZPYVVTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-21-16(20)14-8-4-5-9-15(14)18-12-17(13-19)10-6-3-7-11-17/h4-5,8-9,18-19H,2-3,6-7,10-13H2,1H3.
What are the key properties of ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate?
ethyl 2-[[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 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate is sourced from PubChem (CID 81400597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).