2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol

C9H21NO3 — CID 107865357

IUPAC2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NCCCCO
InChIInChI=1S/C9H21NO3/c1-2-9(7-12,8-13)10-5-3-4-6-11/h10-13H,2-8H2,1H3
InChIKeyCZGIZCYWTCAUQP-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.52
Rot. Bonds8

About 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol

2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol (PubChem CID 107865357) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol
PubChem CID107865357
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NCCCCO
InChIInChI=1S/C9H21NO3/c1-2-9(7-12,8-13)10-5-3-4-6-11/h10-13H,2-8H2,1H3
InChIKeyCZGIZCYWTCAUQP-UHFFFAOYSA-N
XLogP-0.52
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol
CID 107852422
5-[[1-amino-2-(methoxymethyl)butan-2-yl]amino]pentan-1-ol
CID 107317060
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile
CID 107865253
2-(6-hydroxyhexylamino)-2-methylpropane-1,3-diol
CID 103873312
12-(tert-butylamino)dodecan-1-ol
CID 159274393
2-ethyl-2-(2-pyrrolidin-1-ylethylamino)propane-1,3-diol
CID 107912102
2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol
CID 115648487
N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine
CID 107867089
2-ethyl-2-(3-phenylpropylamino)butan-1-ol
CID 55081812
2-(2-tert-butylsulfonylethylamino)-2-ethylpropane-1,3-diol
CID 107865483
4-[(1-amino-2-cyclopropylbutan-2-yl)amino]butan-1-ol
CID 106841433
2-ethyl-2-(2-methylsulfonylethylamino)butan-1-ol
CID 62517259

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol (CID 107865357) is 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol is CCC(CO)(CO)NCCCCO.
What is the InChIKey of 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol?
The InChIKey is CZGIZCYWTCAUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-2-9(7-12,8-13)10-5-3-4-6-11/h10-13H,2-8H2,1H3.
What are the key properties of 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol?
2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol has a molecular weight of 191.27 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol is sourced from PubChem (CID 107865357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).