5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol

C16H25NO3 — CID 107706669

IUPAC5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC1CCC(O)(CNC(C)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C16H25NO3/c1-11-3-5-16(20,6-4-11)10-17-12(2)13-7-14(18)9-15(19)8-13/h7-9,11-12,17-20H,3-6,10H2,1-2H3
InChIKeyLJTHLTGRRTUXTI-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.69
Rot. Bonds4

About 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol

5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 107706669) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol
PubChem CID107706669
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC1CCC(O)(CNC(C)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C16H25NO3/c1-11-3-5-16(20,6-4-11)10-17-12(2)13-7-14(18)9-15(19)8-13/h7-9,11-12,17-20H,3-6,10H2,1-2H3
InChIKeyLJTHLTGRRTUXTI-UHFFFAOYSA-N
XLogP2.69
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol (CID 107706669) is 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol is CC1CCC(O)(CNC(C)c2cc(O)cc(O)c2)CC1.
What is the InChIKey of 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is LJTHLTGRRTUXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-3-5-16(20,6-4-11)10-17-12(2)13-7-14(18)9-15(19)8-13/h7-9,11-12,17-20H,3-6,10H2,1-2H3.
What are the key properties of 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol?
5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 279.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107706669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).