3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride

C8H18ClNO2 — CID 173234662

IUPAC3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride
SMILESC=CCNC(CCO)CCO.Cl
InChIInChI=1S/C8H17NO2.ClH/c1-2-5-9-8(3-6-10)4-7-11;/h2,8-11H,1,3-7H2;1H
InChIKeySCSBVBFTQXJAHO-UHFFFAOYSA-N
MW195.69 g/mol
LogP0.32
Rot. Bonds7

About 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride

3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride (PubChem CID 173234662) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride.

Molecular Properties

Compound Name3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride
PubChem CID173234662
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Name3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride
SMILESC=CCNC(CCO)CCO.Cl
InChIInChI=1S/C8H17NO2.ClH/c1-2-5-9-8(3-6-10)4-7-11;/h2,8-11H,1,3-7H2;1H
InChIKeySCSBVBFTQXJAHO-UHFFFAOYSA-N
XLogP0.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride?
The IUPAC name of 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride (CID 173234662) is 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride.
What is the SMILES notation for 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride?
The canonical SMILES for 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride is C=CCNC(CCO)CCO.Cl.
What is the InChIKey of 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride?
The InChIKey is SCSBVBFTQXJAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.ClH/c1-2-5-9-8(3-6-10)4-7-11;/h2,8-11H,1,3-7H2;1H.
What are the key properties of 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride?
3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride has a molecular weight of 195.69 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylamino)pentane-1,5-diol;hydrochloride is sourced from PubChem (CID 173234662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).