1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol

C13H19NO3 — CID 171890368

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H19NO3/c1-14-6-4-11(15)13(16)10-2-3-12-9(8-10)5-7-17-12/h2-3,8,11,13-16H,4-7H2,1H3
InChIKeyMJCQJXDWZQHZQQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.63
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol

1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890368) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol
PubChem CID171890368
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H19NO3/c1-14-6-4-11(15)13(16)10-2-3-12-9(8-10)5-7-17-12/h2-3,8,11,13-16H,4-7H2,1H3
InChIKeyMJCQJXDWZQHZQQ-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 103454434
1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820027
4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 171879616
1-(3,4-dihydro-2H-chromen-6-yl)-N,N'-dimethylpropane-1,3-diamine
CID 116948587
1-(2,3-dihydro-1-benzofuran-5-yl)butan-1-ol
CID 61100081
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 116947980
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylmethanediamine
CID 116954398
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylamino)butan-1-ol
CID 83922120
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-morpholin-2-ylpropan-1-amine
CID 86678630
1-(2,3-dihydro-1-benzofuran-5-yl)hexan-1-ol
CID 61099251

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol (CID 171890368) is 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol?
The InChIKey is MJCQJXDWZQHZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-14-6-4-11(15)13(16)10-2-3-12-9(8-10)5-7-17-12/h2-3,8,11,13-16H,4-7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol?
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol has a molecular weight of 237.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).