2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol

C12H27NO3 — CID 106285929

IUPAC2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol
SMILESCCC(CC)C(O)CNCC(C)(CO)CO
InChIInChI=1S/C12H27NO3/c1-4-10(5-2)11(16)6-13-7-12(3,8-14)9-15/h10-11,13-16H,4-9H2,1-3H3
InChIKeyMZKXCOIWEIPYRP-UHFFFAOYSA-N
MW233.35 g/mol
LogP0.36
Rot. Bonds9

About 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol

2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol (PubChem CID 106285929) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol
PubChem CID106285929
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol
SMILESCCC(CC)C(O)CNCC(C)(CO)CO
InChIInChI=1S/C12H27NO3/c1-4-10(5-2)11(16)6-13-7-12(3,8-14)9-15/h10-11,13-16H,4-9H2,1-3H3
InChIKeyMZKXCOIWEIPYRP-UHFFFAOYSA-N
XLogP0.36
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethyl-2-hydroxypentyl)amino]-2,2-dimethylpropanoic acid
CID 106285731
3-ethyl-1-(ethylamino)pentan-2-ol
CID 62774490
2-methyl-2-[(2,3,3-trimethylbutylamino)methyl]propane-1,3-diol
CID 83144416
1-(tert-butylamino)-3-ethylpentan-2-ol
CID 62775304
2-[[[2-(dimethylamino)-3-ethylpentyl]amino]methyl]-2-methylbutan-1-ol
CID 81412557
1-(2-bromoprop-2-enylamino)-3-ethylpentan-2-ol
CID 106286228
4-ethylhexane-1,3-diol
CID 57229845
1-[(3-chloro-2-methylprop-2-enyl)amino]-3-ethylpentan-2-ol
CID 106438348
3-ethyl-1-(2-propan-2-yloxyethylamino)pentan-2-ol
CID 106285645
N-ethyl-2-[(3-ethyl-2-hydroxypentyl)amino]acetamide
CID 106285867
1-[(2,2-difluoro-3-hydroxypropyl)amino]butan-2-ol
CID 106176261
3-ethyl-1-[[5-(hydroxymethyl)furan-2-yl]methylamino]pentan-2-ol
CID 103699386

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol (CID 106285929) is 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol is CCC(CC)C(O)CNCC(C)(CO)CO.
What is the InChIKey of 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol?
The InChIKey is MZKXCOIWEIPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3/c1-4-10(5-2)11(16)6-13-7-12(3,8-14)9-15/h10-11,13-16H,4-9H2,1-3H3.
What are the key properties of 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol?
2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol has a molecular weight of 233.35 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 106285929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).