2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid

C16H25NO5 — CID 155940077

IUPAC2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid
SMILESCCOc1cc(CN[C@H]2CCC[C@@H](O)C2)ccc1O.O=CO
InChIInChI=1S/C15H23NO3.CH2O2/c1-2-19-15-8-11(6-7-14(15)18)10-16-12-4-3-5-13(17)9-12;2-1-3/h6-8,12-13,16-18H,2-5,9-10H2,1H3;1H,(H,2,3)/t12-,13+;/m0./s1
InChIKeySKPIHALEKKHSPX-JHEYCYPBSA-N
MW311.38 g/mol
LogP1.88
Rot. Bonds5

About 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid

2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid (PubChem CID 155940077) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid
PubChem CID155940077
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid
SMILESCCOc1cc(CN[C@H]2CCC[C@@H](O)C2)ccc1O.O=CO
InChIInChI=1S/C15H23NO3.CH2O2/c1-2-19-15-8-11(6-7-14(15)18)10-16-12-4-3-5-13(17)9-12;2-1-3/h6-8,12-13,16-18H,2-5,9-10H2,1H3;1H,(H,2,3)/t12-,13+;/m0./s1
InChIKeySKPIHALEKKHSPX-JHEYCYPBSA-N
XLogP1.88
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 155509277
2-ethoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278413
4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054528
4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-ethoxyphenol;hydrochloride
CID 163329632
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]piperidin-2-one
CID 62092103
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]-2-ethoxyphenol
CID 81390490
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
2-(3-ethoxy-4-hydroxyphenyl)acetaldehyde
CID 54156927
2-methoxy-4-[[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]methyl]phenol
CID 65470463
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64741035
2-bromo-4-[[(3-hydroxycyclohexyl)amino]methyl]-6-methoxyphenol
CID 43751145
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid?
The IUPAC name of 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid (CID 155940077) is 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid.
What is the SMILES notation for 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid?
The canonical SMILES for 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid is CCOc1cc(CN[C@H]2CCC[C@@H](O)C2)ccc1O.O=CO.
What is the InChIKey of 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid?
The InChIKey is SKPIHALEKKHSPX-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H23NO3.CH2O2/c1-2-19-15-8-11(6-7-14(15)18)10-16-12-4-3-5-13(17)9-12;2-1-3/h6-8,12-13,16-18H,2-5,9-10H2,1H3;1H,(H,2,3)/t12-,13+;/m0./s1.
What are the key properties of 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid?
2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid has a molecular weight of 311.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol;formic acid is sourced from PubChem (CID 155940077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).