2-(diethylamino)pentane-1,3,4-triol

C9H21NO3 — CID 121452059

IUPAC2-(diethylamino)pentane-1,3,4-triol
SMILESCCN(CC)C(CO)C(O)C(C)O
InChIInChI=1S/C9H21NO3/c1-4-10(5-2)8(6-11)9(13)7(3)12/h7-9,11-13H,4-6H2,1-3H3
InChIKeyPAQRGMPIZLLKJN-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.57
Rot. Bonds6

About 2-(diethylamino)pentane-1,3,4-triol

2-(diethylamino)pentane-1,3,4-triol (PubChem CID 121452059) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(diethylamino)pentane-1,3,4-triol.

Molecular Properties

Compound Name2-(diethylamino)pentane-1,3,4-triol
PubChem CID121452059
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name2-(diethylamino)pentane-1,3,4-triol
SMILESCCN(CC)C(CO)C(O)C(C)O
InChIInChI=1S/C9H21NO3/c1-4-10(5-2)8(6-11)9(13)7(3)12/h7-9,11-13H,4-6H2,1-3H3
InChIKeyPAQRGMPIZLLKJN-UHFFFAOYSA-N
XLogP-0.57
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-2-[butyl(methyl)amino]pentane-1,3,4-triol
CID 137483960
3-(diethylamino)-4-(ethylamino)butan-2-ol
CID 121467548
(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol
CID 130199633
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
(2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol
CID 142783213
3-amino-2-[ethyl(2-methylpropyl)amino]pentan-1-ol
CID 104840317
3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]butan-1-ol
CID 64898086
(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
CID 176637689
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
3-amino-2-[2-ethoxyethyl(ethyl)amino]butan-1-ol
CID 64897671

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)pentane-1,3,4-triol?
The IUPAC name of 2-(diethylamino)pentane-1,3,4-triol (CID 121452059) is 2-(diethylamino)pentane-1,3,4-triol.
What is the SMILES notation for 2-(diethylamino)pentane-1,3,4-triol?
The canonical SMILES for 2-(diethylamino)pentane-1,3,4-triol is CCN(CC)C(CO)C(O)C(C)O.
What is the InChIKey of 2-(diethylamino)pentane-1,3,4-triol?
The InChIKey is PAQRGMPIZLLKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-4-10(5-2)8(6-11)9(13)7(3)12/h7-9,11-13H,4-6H2,1-3H3.
What are the key properties of 2-(diethylamino)pentane-1,3,4-triol?
2-(diethylamino)pentane-1,3,4-triol has a molecular weight of 191.27 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)pentane-1,3,4-triol is sourced from PubChem (CID 121452059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).