2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol

C15H23NO3 — CID 106124250

IUPAC2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCC1CCCC(O)C1)c1c(O)cccc1O
InChIInChI=1S/C15H23NO3/c1-10(15-13(18)6-3-7-14(15)19)16-9-11-4-2-5-12(17)8-11/h3,6-7,10-12,16-19H,2,4-5,8-9H2,1H3
InChIKeyVJBCWUTYWGRSKM-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.30
Rot. Bonds4

About 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol

2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 106124250) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol
PubChem CID106124250
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCC1CCCC(O)C1)c1c(O)cccc1O
InChIInChI=1S/C15H23NO3/c1-10(15-13(18)6-3-7-14(15)19)16-9-11-4-2-5-12(17)8-11/h3,6-7,10-12,16-19H,2,4-5,8-9H2,1H3
InChIKeyVJBCWUTYWGRSKM-UHFFFAOYSA-N
XLogP2.30
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[3-(trifluoromethyl)phenyl]ethylamino]methyl]cyclohexan-1-ol
CID 103785891
3-[[1-(3,4-dimethylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 103785848
cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol
CID 97322838
3-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 103785821
3-[(dithiophen-2-ylmethylamino)methyl]cyclohexan-1-ol
CID 103917562
3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]cyclohexan-1-ol
CID 103785809
3-[[1-(4-propoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 103785946
3-[(1-cyclopropylethylamino)methyl]cyclohexan-1-ol
CID 115677296
4-[3-[(3-hydroxycyclohexyl)methylamino]butyl]phenol
CID 104862000
3-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271482
3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]cyclohexan-1-ol
CID 102612821
3-[1-(cyclobutylmethylamino)ethyl]phenol
CID 43298395

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol (CID 106124250) is 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol is CC(NCC1CCCC(O)C1)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is VJBCWUTYWGRSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(15-13(18)6-3-7-14(15)19)16-9-11-4-2-5-12(17)8-11/h3,6-7,10-12,16-19H,2,4-5,8-9H2,1H3.
What are the key properties of 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol?
2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 265.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 106124250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).