2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol

C13H16ClNO3 — CID 82759972

IUPAC2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H16ClNO3/c1-13(7-16,8-17)15-6-10-9-4-2-3-5-11(9)18-12(10)14/h2-5,15-17H,6-8H2,1H3
InChIKeyPZRAPDDRAHBBEK-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.92
Rot. Bonds5

About 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol

2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol (PubChem CID 82759972) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol
PubChem CID82759972
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H16ClNO3/c1-13(7-16,8-17)15-6-10-9-4-2-3-5-11(9)18-12(10)14/h2-5,15-17H,6-8H2,1H3
InChIKeyPZRAPDDRAHBBEK-UHFFFAOYSA-N
XLogP1.92
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-1-benzofuran-3-yl)methylamino]-3-methylpentan-1-ol
CID 103866300
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
1-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylbutan-2-ol
CID 82705341
2-[(2-chloro-1-benzofuran-3-yl)methyl]-1,1-dimethylhydrazine
CID 83004186
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
4-[(2-chloro-1-benzofuran-3-yl)methylamino]phenol
CID 82760456
N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 82758767
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115777581
2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol
CID 13375294
2-(acridin-9-ylmethylamino)-2-methylpropane-1,3-diol;dihydrochloride
CID 14555904
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114615968
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol (CID 82759972) is 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1c(Cl)oc2ccccc12.
What is the InChIKey of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol?
The InChIKey is PZRAPDDRAHBBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(7-16,8-17)15-6-10-9-4-2-3-5-11(9)18-12(10)14/h2-5,15-17H,6-8H2,1H3.
What are the key properties of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol?
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol has a molecular weight of 269.73 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 82759972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).