3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol

C12H17NO3 — CID 168597315

IUPAC3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol
SMILESCC1Cc2cc(NCC(O)CO)ccc2O1
InChIInChI=1S/C12H17NO3/c1-8-4-9-5-10(2-3-12(9)16-8)13-6-11(15)7-14/h2-3,5,8,11,13-15H,4,6-7H2,1H3
InChIKeyZMXDWSVCCYPVAC-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.78
Rot. Bonds4

About 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol

3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol (PubChem CID 168597315) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol
PubChem CID168597315
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol
SMILESCC1Cc2cc(NCC(O)CO)ccc2O1
InChIInChI=1S/C12H17NO3/c1-8-4-9-5-10(2-3-12(9)16-8)13-6-11(15)7-14/h2-3,5,8,11,13-15H,4,6-7H2,1H3
InChIKeyZMXDWSVCCYPVAC-UHFFFAOYSA-N
XLogP0.78
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol (CID 168597315) is 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol is CC1Cc2cc(NCC(O)CO)ccc2O1.
What is the InChIKey of 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol?
The InChIKey is ZMXDWSVCCYPVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-4-9-5-10(2-3-12(9)16-8)13-6-11(15)7-14/h2-3,5,8,11,13-15H,4,6-7H2,1H3.
What are the key properties of 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol?
3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol has a molecular weight of 223.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol is sourced from PubChem (CID 168597315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).