3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol

C13H19NO3 — CID 113451136

IUPAC3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol
SMILESOCC(O)CNCC1CCOc2ccccc21
InChIInChI=1S/C13H19NO3/c15-9-11(16)8-14-7-10-5-6-17-13-4-2-1-3-12(10)13/h1-4,10-11,14-16H,5-9H2
InChIKeyBVKUBWVIITVVLI-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.50
Rot. Bonds5

About 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol

3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol (PubChem CID 113451136) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol
PubChem CID113451136
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol
SMILESOCC(O)CNCC1CCOc2ccccc21
InChIInChI=1S/C13H19NO3/c15-9-11(16)8-14-7-10-5-6-17-13-4-2-1-3-12(10)13/h1-4,10-11,14-16H,5-9H2
InChIKeyBVKUBWVIITVVLI-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
3-[(3,4-dihydro-2H-chromen-4-ylmethylamino)methyl]pentan-1-ol
CID 115757110
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-ethylbutan-1-amine
CID 115756745
[4-[(3,4-dihydro-2H-chromen-4-ylmethylamino)methyl]phenyl]methanol
CID 107230849
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)acetamide
CID 104768242
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768885
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
N-[2-(3,4-dihydro-2H-chromen-4-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 115756467
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol (CID 113451136) is 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol is OCC(O)CNCC1CCOc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol?
The InChIKey is BVKUBWVIITVVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-9-11(16)8-14-7-10-5-6-17-13-4-2-1-3-12(10)13/h1-4,10-11,14-16H,5-9H2.
What are the key properties of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol?
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol has a molecular weight of 237.30 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol is sourced from PubChem (CID 113451136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).