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

C13H19NO3 — CID 65314114

IUPAC2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCC1OCCc2ccccc21
InChIInChI=1S/C13H19NO3/c15-8-11(9-16)14-7-13-12-4-2-1-3-10(12)5-6-17-13/h1-4,11,13-16H,5-9H2
InChIKeyIJKMWYDFRCPZFJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.24
Rot. Bonds5

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

2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol (PubChem CID 65314114) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
PubChem CID65314114
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCC1OCCc2ccccc21
InChIInChI=1S/C13H19NO3/c15-8-11(9-16)14-7-13-12-4-2-1-3-10(12)5-6-17-13/h1-4,11,13-16H,5-9H2
InChIKeyIJKMWYDFRCPZFJ-UHFFFAOYSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81374878
(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81378066
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
CID 115659702
3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
CID 79683414
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683
(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
CID 911090
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol (CID 65314114) is 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol is OCC(CO)NCC1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol?
The InChIKey is IJKMWYDFRCPZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-8-11(9-16)14-7-13-12-4-2-1-3-10(12)5-6-17-13/h1-4,11,13-16H,5-9H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol?
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol has a molecular weight of 237.30 g/mol, XLogP of 0.24, 5 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-1-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 65314114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).