2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol

C11H25NO2 — CID 96980936

IUPAC2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol
SMILESCC[C@H](C)C[C@@H](CC)NC(CO)CO
InChIInChI=1S/C11H25NO2/c1-4-9(3)6-10(5-2)12-11(7-13)8-14/h9-14H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyOBEQEMNDISCMLH-VHSXEESVSA-N
MW203.33 g/mol
LogP1.14
Rot. Bonds8

About 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol

2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol (PubChem CID 96980936) has the molecular formula C11H25NO2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol
PubChem CID96980936
Molecular FormulaC11H25NO2
Molecular Weight203.33 g/mol
Exact Mass203.19
IUPAC Name2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol
SMILESCC[C@H](C)C[C@@H](CC)NC(CO)CO
InChIInChI=1S/C11H25NO2/c1-4-9(3)6-10(5-2)12-11(7-13)8-14/h9-14H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyOBEQEMNDISCMLH-VHSXEESVSA-N
XLogP1.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(5-methylheptan-3-ylamino)pentan-1-ol
CID 61245372
3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol
CID 115722535
5-methyl-N-pent-1-yn-3-ylheptan-3-amine
CID 106225174
5-methylheptan-3-ylhydrazine
CID 22568052
(2S)-2-(1-hydroxypropan-2-ylamino)butan-1-ol
CID 55300150
(2R)-2-(4-methylpentan-2-ylamino)butan-1-ol
CID 103922364
(2S)-2-[[(2R)-4-methylpentan-2-yl]amino]butan-1-ol
CID 28723565
(2S,4R,6R,8R,10R)-2,4,6,8,10-pentamethyldodecan-1-ol
CID 54763066
5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine
CID 104860331
2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol
CID 96980583
2-(2-methylbutylamino)propane-1,3-diol
CID 65312864
(2R)-2-[[(3S)-heptan-3-yl]amino]-4-methylpentan-1-ol
CID 95256865

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol (CID 96980936) is 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol is CC[C@H](C)C[C@@H](CC)NC(CO)CO.
What is the InChIKey of 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol?
The InChIKey is OBEQEMNDISCMLH-VHSXEESVSA-N. The full InChI is InChI=1S/C11H25NO2/c1-4-9(3)6-10(5-2)12-11(7-13)8-14/h9-14H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol?
2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol has a molecular weight of 203.33 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol is sourced from PubChem (CID 96980936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).