2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol

C11H23NO3 — CID 21302983

IUPAC2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol
SMILESCC1CCC(O)(CNC(CO)CO)CC1
InChIInChI=1S/C11H23NO3/c1-9-2-4-11(15,5-3-9)8-12-10(6-13)7-14/h9-10,12-15H,2-8H2,1H3
InChIKeyXXJQQCQUPIJWOP-UHFFFAOYSA-N
MW217.31 g/mol
LogP-0.13
Rot. Bonds5

About 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol

2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol (PubChem CID 21302983) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol
PubChem CID21302983
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol
SMILESCC1CCC(O)(CNC(CO)CO)CC1
InChIInChI=1S/C11H23NO3/c1-9-2-4-11(15,5-3-9)8-12-10(6-13)7-14/h9-10,12-15H,2-8H2,1H3
InChIKeyXXJQQCQUPIJWOP-UHFFFAOYSA-N
XLogP-0.13
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclohexanemethanol, 4-hydroxy-alpha-(isopropylaminomethyl)-
CID 115488
2-Cyclohexyl-2-(methylamino)ethanol
CID 278542
1-[(Propan-2-ylamino)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 64757357
4-Methyl-1-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]cyclohexan-1-ol
CID 65116389
1-[(2-Fluoroethylamino)methyl]-4-methylcyclohexan-1-ol
CID 80694535
1-[(3-Fluoropropylamino)methyl]-4-methylcyclohexan-1-ol
CID 81105242
1-[(1,1-Difluoropropan-2-ylamino)methyl]-4-methylcyclohexan-1-ol
CID 102869658
4-Methyl-1-[(6,6,6-trifluorohexan-2-ylamino)methyl]cyclohexan-1-ol
CID 116534843
3-(Cyclohexylmethylamino)butan-2-ol
CID 13107962
1-{[(2-Hydroxyethyl)amino]methyl}cyclohexan-1-ol
CID 19417680
1-[[1-(Hydroxymethyl)cyclohexyl]amino]-2-methylpropan-1-ol
CID 19910041
2-(3-Hydroxypropylamino)-3,7-dimethyloctane-1,3-diol
CID 19928741

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol (CID 21302983) is 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol is CC1CCC(O)(CNC(CO)CO)CC1.
What is the InChIKey of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol?
The InChIKey is XXJQQCQUPIJWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-9-2-4-11(15,5-3-9)8-12-10(6-13)7-14/h9-10,12-15H,2-8H2,1H3.
What are the key properties of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol?
2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol has a molecular weight of 217.31 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 21302983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).