4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid

C16H23NO4 — CID 65054528

IUPAC4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(CNC2CCC(C(=O)O)CC2)ccc1O
InChIInChI=1S/C16H23NO4/c1-2-21-15-9-11(3-8-14(15)18)10-17-13-6-4-12(5-7-13)16(19)20/h3,8-9,12-13,17-18H,2,4-7,10H2,1H3,(H,19,20)
InChIKeyPRFSSDHCUGCMQF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.52
Rot. Bonds6

About 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 65054528) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID65054528
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(CNC2CCC(C(=O)O)CC2)ccc1O
InChIInChI=1S/C16H23NO4/c1-2-21-15-9-11(3-8-14(15)18)10-17-13-6-4-12(5-7-13)16(19)20/h3,8-9,12-13,17-18H,2,4-7,10H2,1H3,(H,19,20)
InChIKeyPRFSSDHCUGCMQF-UHFFFAOYSA-N
XLogP2.52
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717
2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 155509277
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid
CID 155940077
4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-ethoxyphenol;hydrochloride
CID 163329632
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
2-ethoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278413
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]piperidin-2-one
CID 62092103
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
4-[[(4-aminocyclohexyl)amino]methyl]-2-methoxyphenol
CID 62312790

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 65054528) is 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid is CCOc1cc(CNC2CCC(C(=O)O)CC2)ccc1O.
What is the InChIKey of 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PRFSSDHCUGCMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-21-15-9-11(3-8-14(15)18)10-17-13-6-4-12(5-7-13)16(19)20/h3,8-9,12-13,17-18H,2,4-7,10H2,1H3,(H,19,20).
What are the key properties of 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65054528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).