2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol

C13H19NO2 — CID 107150396

IUPAC2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol
SMILESCC(N)C1(CCO)COCc2ccccc21
InChIInChI=1S/C13H19NO2/c1-10(14)13(6-7-15)9-16-8-11-4-2-3-5-12(11)13/h2-5,10,15H,6-9,14H2,1H3
InChIKeyIMMGRHQQXPIVRX-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.18
Rot. Bonds3

About 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol

2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol (PubChem CID 107150396) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol
PubChem CID107150396
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol
SMILESCC(N)C1(CCO)COCc2ccccc21
InChIInChI=1S/C13H19NO2/c1-10(14)13(6-7-15)9-16-8-11-4-2-3-5-12(11)13/h2-5,10,15H,6-9,14H2,1H3
InChIKeyIMMGRHQQXPIVRX-UHFFFAOYSA-N
XLogP1.18
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid
CID 107150454
4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile
CID 107150380
(1-propan-2-yl-2,3-dihydroinden-1-yl)methanol
CID 146230442
N-(spiro[1,3-dihydroisochromene-4,2'-cyclopropane]-1'-ylmethyl)propan-2-amine
CID 107150183
2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid
CID 66096864
2-[4-(1-aminoethyl)-3-methyl-2,3-dihydrochromen-4-yl]ethanol
CID 104524932
4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149818
5'-ethylspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-2'-one
CID 107150400
[4-(2,2,2-trifluoroethylamino)-1,3-dihydroisochromen-4-yl]methanol
CID 107150102
2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide
CID 122622134
N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine
CID 12706487
2'-(2-methylpropylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one
CID 136703807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol?
The IUPAC name of 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol (CID 107150396) is 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol.
What is the SMILES notation for 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol?
The canonical SMILES for 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol is CC(N)C1(CCO)COCc2ccccc21.
What is the InChIKey of 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol?
The InChIKey is IMMGRHQQXPIVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(14)13(6-7-15)9-16-8-11-4-2-3-5-12(11)13/h2-5,10,15H,6-9,14H2,1H3.
What are the key properties of 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol?
2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol has a molecular weight of 221.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)-1,3-dihydroisochromen-4-yl]ethanol is sourced from PubChem (CID 107150396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).