3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol

C13H28N2O2 — CID 82842719

IUPAC3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol
SMILESCCCNC1CCC(N(C)CC(O)CO)CC1
InChIInChI=1S/C13H28N2O2/c1-3-8-14-11-4-6-12(7-5-11)15(2)9-13(17)10-16/h11-14,16-17H,3-10H2,1-2H3
InChIKeyVOGPBLSGUACHKA-UHFFFAOYSA-N
MW244.38 g/mol
LogP0.58
Rot. Bonds7

About 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol

3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol (PubChem CID 82842719) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol
PubChem CID82842719
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol
SMILESCCCNC1CCC(N(C)CC(O)CO)CC1
InChIInChI=1S/C13H28N2O2/c1-3-8-14-11-4-6-12(7-5-11)15(2)9-13(17)10-16/h11-14,16-17H,3-10H2,1-2H3
InChIKeyVOGPBLSGUACHKA-UHFFFAOYSA-N
XLogP0.58
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Cyclohexylamino)propane-1,2-diol
CID 103729
3-(Hexylamino)-1,2-propanediol
CID 12820573
1-(Cyclohexylamino)pentan-2-ol
CID 67858729
3-[3-Fluoro-4-(methylamino)piperidin-1-yl]propane-1,2-diol
CID 169631878
(+/-)-3-(Heptylamino)-1,2-propanediol
CID 65440266
1-{[(1R,2R)-2-fluorocyclohexyl]amino}-3-methoxypropan-2-ol
CID 168021345
1-(Cyclohexylamino)butan-2-ol;hydrochloride
CID 24191088
1-(Cyclohexylamino)butan-2-ol
CID 419885
4-(Cyclohexylamino)butane-1,2-diol
CID 13387447
1-Amino-3-(cyclohexyl(methyl)amino)propan-2-ol
CID 16785613
3-(Piperidin-4-ylamino)propane-1,2-diol
CID 19071060
1-[3-Aminopropyl(cyclohexyl)amino]propan-2-ol
CID 19969119

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol?
The IUPAC name of 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol (CID 82842719) is 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol is CCCNC1CCC(N(C)CC(O)CO)CC1.
What is the InChIKey of 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol?
The InChIKey is VOGPBLSGUACHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-3-8-14-11-4-6-12(7-5-11)15(2)9-13(17)10-16/h11-14,16-17H,3-10H2,1-2H3.
What are the key properties of 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol?
3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol has a molecular weight of 244.38 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-(propylamino)cyclohexyl]amino]propane-1,2-diol is sourced from PubChem (CID 82842719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).