1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol

C14H24N2O3 — CID 171859206

IUPAC1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol
SMILESCCN(CC)c1ccc(C(O)C(O)CNC)c(O)c1
InChIInChI=1S/C14H24N2O3/c1-4-16(5-2)10-6-7-11(12(17)8-10)14(19)13(18)9-15-3/h6-8,13-15,17-19H,4-5,9H2,1-3H3
InChIKeyBNFXVFFZWIWZFY-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.85
Rot. Bonds7

About 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol

1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171859206) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171859206
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol
SMILESCCN(CC)c1ccc(C(O)C(O)CNC)c(O)c1
InChIInChI=1S/C14H24N2O3/c1-4-16(5-2)10-6-7-11(12(17)8-10)14(19)13(18)9-15-3/h6-8,13-15,17-19H,4-5,9H2,1-3H3
InChIKeyBNFXVFFZWIWZFY-UHFFFAOYSA-N
XLogP0.85
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol (CID 171859206) is 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol is CCN(CC)c1ccc(C(O)C(O)CNC)c(O)c1.
What is the InChIKey of 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is BNFXVFFZWIWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-4-16(5-2)10-6-7-11(12(17)8-10)14(19)13(18)9-15-3/h6-8,13-15,17-19H,4-5,9H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol?
1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 268.36 g/mol, XLogP of 0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-hydroxyphenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).