3-amino-3-(1-hydroxyethyl)hexane-2,5-diol

C8H19NO3 — CID 19089791

IUPAC3-amino-3-(1-hydroxyethyl)hexane-2,5-diol
SMILESCC(O)CC(N)(C(C)O)C(C)O
InChIInChI=1S/C8H19NO3/c1-5(10)4-8(9,6(2)11)7(3)12/h5-7,10-12H,4,9H2,1-3H3
InChIKeyNERLEYQZGGDOHZ-UHFFFAOYSA-N
MW177.24 g/mol
LogP-0.78
Rot. Bonds4

About 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol

3-amino-3-(1-hydroxyethyl)hexane-2,5-diol (PubChem CID 19089791) has the molecular formula C8H19NO3 and a molecular weight of 177.24 g/mol. Its IUPAC name is 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol.

Molecular Properties

Compound Name3-amino-3-(1-hydroxyethyl)hexane-2,5-diol
PubChem CID19089791
Molecular FormulaC8H19NO3
Molecular Weight177.24 g/mol
Exact Mass177.14
IUPAC Name3-amino-3-(1-hydroxyethyl)hexane-2,5-diol
SMILESCC(O)CC(N)(C(C)O)C(C)O
InChIInChI=1S/C8H19NO3/c1-5(10)4-8(9,6(2)11)7(3)12/h5-7,10-12H,4,9H2,1-3H3
InChIKeyNERLEYQZGGDOHZ-UHFFFAOYSA-N
XLogP-0.78
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(1-hydroxyethyl)heptane-2,5-diol
CID 87770999
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
(2S)-1-aminopropane-1,1,2-triol
CID 25141054
(2S,5S)-5-amino-4,4-dimethylhexan-2-ol
CID 97033653
4-methylheptane-2,4,6-triol
CID 90439710
2-methylpentane-2,4-diol
CID 7870
4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol
CID 158710641
3,3,4-triaminobutan-2-ol
CID 87234105
(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
hydroxylamine;propan-2-ol
CID 22024851
4-amino-4-(1-hydroxypropyl)octane-3,6-diol
CID 140506269
3-amino-3-methylpentan-2-ol
CID 159077240

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol?
The IUPAC name of 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol (CID 19089791) is 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol.
What is the SMILES notation for 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol?
The canonical SMILES for 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol is CC(O)CC(N)(C(C)O)C(C)O.
What is the InChIKey of 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol?
The InChIKey is NERLEYQZGGDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3/c1-5(10)4-8(9,6(2)11)7(3)12/h5-7,10-12H,4,9H2,1-3H3.
What are the key properties of 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol?
3-amino-3-(1-hydroxyethyl)hexane-2,5-diol has a molecular weight of 177.24 g/mol, XLogP of -0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-hydroxyethyl)hexane-2,5-diol is sourced from PubChem (CID 19089791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).