2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol

C13H19NO3 — CID 107149576

IUPAC2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NC1COCc2ccccc21
InChIInChI=1S/C13H19NO3/c1-13(8-15,9-16)14-12-7-17-6-10-4-2-3-5-11(10)12/h2-5,12,14-16H,6-9H2,1H3
InChIKeyZVSCFUWTNFKNST-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.59
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol

2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol (PubChem CID 107149576) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol
PubChem CID107149576
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NC1COCc2ccccc21
InChIInChI=1S/C13H19NO3/c1-13(8-15,9-16)14-12-7-17-6-10-4-2-3-5-11(10)12/h2-5,12,14-16H,6-9H2,1H3
InChIKeyZVSCFUWTNFKNST-UHFFFAOYSA-N
XLogP0.59
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dihydro-1H-isochromen-4-ylamino)-4,4-dimethylpentan-1-ol
CID 106144670
2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
N-(2-cyclopropylethyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149440
1-(3,4-dihydro-1H-isochromen-4-ylamino)-3-ethylpentan-2-ol
CID 106284691
3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
CID 107148972
N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149345
4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
CID 107148944
N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine
CID 114169070
2-(3,4-dihydro-1H-isochromen-4-ylamino)-N-ethyl-N-methylacetamide
CID 114132346
4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
CID 107149158
2-[(3,4-dihydro-1H-isochromen-4-ylamino)methyl]cyclopentan-1-ol
CID 107149446

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol (CID 107149576) is 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol is CC(CO)(CO)NC1COCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol?
The InChIKey is ZVSCFUWTNFKNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(8-15,9-16)14-12-7-17-6-10-4-2-3-5-11(10)12/h2-5,12,14-16H,6-9H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol?
2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol has a molecular weight of 237.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol is sourced from PubChem (CID 107149576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).