2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol

C14H19Cl2NO3 — CID 103935764

IUPAC2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CCOc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C14H19Cl2NO3/c1-2-14(7-18,8-19)17-12-3-4-20-13-10(12)5-9(15)6-11(13)16/h5-6,12,17-19H,2-4,7-8H2,1H3
InChIKeyICXAZCHINLNZCN-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.54
Rot. Bonds5

About 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol

2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 103935764) has the molecular formula C14H19Cl2NO3 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID103935764
Molecular FormulaC14H19Cl2NO3
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Name2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CCOc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C14H19Cl2NO3/c1-2-14(7-18,8-19)17-12-3-4-20-13-10(12)5-9(15)6-11(13)16/h5-6,12,17-19H,2-4,7-8H2,1H3
InChIKeyICXAZCHINLNZCN-UHFFFAOYSA-N
XLogP2.54
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol (CID 103935764) is 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC1CCOc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is ICXAZCHINLNZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3/c1-2-14(7-18,8-19)17-12-3-4-20-13-10(12)5-9(15)6-11(13)16/h5-6,12,17-19H,2-4,7-8H2,1H3.
What are the key properties of 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 320.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103935764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).