1-amino-3-ethylbutane-1,4-diol

C6H15NO2 — CID 22444229

IUPAC1-amino-3-ethylbutane-1,4-diol
SMILESCCC(CO)CC(N)O
InChIInChI=1S/C6H15NO2/c1-2-5(4-8)3-6(7)9/h5-6,8-9H,2-4,7H2,1H3
InChIKeyADVWQXCMHJPVOC-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.33
Rot. Bonds4

About 1-amino-3-ethylbutane-1,4-diol

1-amino-3-ethylbutane-1,4-diol (PubChem CID 22444229) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 1-amino-3-ethylbutane-1,4-diol.

Molecular Properties

Compound Name1-amino-3-ethylbutane-1,4-diol
PubChem CID22444229
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name1-amino-3-ethylbutane-1,4-diol
SMILESCCC(CO)CC(N)O
InChIInChI=1S/C6H15NO2/c1-2-5(4-8)3-6(7)9/h5-6,8-9H,2-4,7H2,1H3
InChIKeyADVWQXCMHJPVOC-UHFFFAOYSA-N
XLogP-0.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-ethylhexan-1-ol
CID 148917024
2-(4-amino-2-ethylpentyl)propane-1,3-diol
CID 89289933
bis[5-(hydroxymethyl)heptan-3-yl] 2,3-dihydroxybutanedioate
CID 123300203
[2-hydroxy-4-(hydroxymethyl)hexyl]-trimethylazanium
CID 173162360
2,4-diethylpentane-1,5-diol;hexane-1,6-diol
CID 139343033
(2R,4R)-2-ethyl-4-(2-hydroxybutoxy)hexan-1-ol
CID 11543074
(3S)-1-amino-3-methylpentan-1-ol
CID 89066496
2-ethylbutan-1-ol;4-methylpentan-2-ol
CID 18702116
1-aminopropan-1-ol;hydrochloride
CID 18547293
(1R)-1-aminoethane-1,2-diol
CID 140649256
2-(fluoromethyl)butan-1-ol
CID 59510838
2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
CID 174808442

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-ethylbutane-1,4-diol?
The IUPAC name of 1-amino-3-ethylbutane-1,4-diol (CID 22444229) is 1-amino-3-ethylbutane-1,4-diol.
What is the SMILES notation for 1-amino-3-ethylbutane-1,4-diol?
The canonical SMILES for 1-amino-3-ethylbutane-1,4-diol is CCC(CO)CC(N)O.
What is the InChIKey of 1-amino-3-ethylbutane-1,4-diol?
The InChIKey is ADVWQXCMHJPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c1-2-5(4-8)3-6(7)9/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 1-amino-3-ethylbutane-1,4-diol?
1-amino-3-ethylbutane-1,4-diol has a molecular weight of 133.19 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-ethylbutane-1,4-diol is sourced from PubChem (CID 22444229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).