2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C13H18ClNO4 — CID 107852664

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H18ClNO4/c14-11-3-9-1-2-19-12(9)10(4-11)5-15-13(6-16,7-17)8-18/h3-4,15-18H,1-2,5-8H2
InChIKeyKDABLXJVSYWUQY-UHFFFAOYSA-N
MW287.74 g/mol
LogP0.08
Rot. Bonds6

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107852664) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107852664
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H18ClNO4/c14-11-3-9-1-2-19-12(9)10(4-11)5-15-13(6-16,7-17)8-18/h3-4,15-18H,1-2,5-8H2
InChIKeyKDABLXJVSYWUQY-UHFFFAOYSA-N
XLogP0.08
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 104628122
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
CID 106365169
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641806
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,3,3-trimethylbutan-2-ol
CID 113403469
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 139022013
2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
CID 107155602
5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,3,3-trimethylpentan-1-amine
CID 104544518
4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962419
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
CID 107635365

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107852664) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is KDABLXJVSYWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c14-11-3-9-1-2-19-12(9)10(4-11)5-15-13(6-16,7-17)8-18/h3-4,15-18H,1-2,5-8H2.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 287.74 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107852664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).