3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol

C13H19NO3 — CID 66169664

IUPAC3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H19NO3/c1-13(16,9-15)8-14-7-10-2-3-12-11(6-10)4-5-17-12/h2-3,6,14-16H,4-5,7-9H2,1H3
InChIKeyUUSRYWPPQQSGHW-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.45
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol

3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol (PubChem CID 66169664) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
PubChem CID66169664
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H19NO3/c1-13(16,9-15)8-14-7-10-2-3-12-11(6-10)4-5-17-12/h2-3,6,14-16H,4-5,7-9H2,1H3
InChIKeyUUSRYWPPQQSGHW-UHFFFAOYSA-N
XLogP0.45
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2,4-dimethylpentan-2-ol
CID 66179768
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]pentan-3-ol
CID 62060184
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine
CID 113245808
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102609948
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-N,N-dimethylaniline
CID 43804179
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213219
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904175

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol (CID 66169664) is 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol is CC(O)(CO)CNCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol?
The InChIKey is UUSRYWPPQQSGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(16,9-15)8-14-7-10-2-3-12-11(6-10)4-5-17-12/h2-3,6,14-16H,4-5,7-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol?
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol has a molecular weight of 237.30 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol is sourced from PubChem (CID 66169664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).