5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol

C17H27NO2 — CID 106147358

IUPAC5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNCC1OCCc2ccccc21
InChIInChI=1S/C17H27NO2/c1-17(2,9-5-10-19)13-18-12-16-15-7-4-3-6-14(15)8-11-20-16/h3-4,6-7,16,18-19H,5,8-13H2,1-2H3
InChIKeyJUUQCEZKJYLQDA-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.69
Rot. Bonds7

About 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol

5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol (PubChem CID 106147358) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol
PubChem CID106147358
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNCC1OCCc2ccccc21
InChIInChI=1S/C17H27NO2/c1-17(2,9-5-10-19)13-18-12-16-15-7-4-3-6-14(15)8-11-20-16/h3-4,6-7,16,18-19H,5,8-13H2,1-2H3
InChIKeyJUUQCEZKJYLQDA-UHFFFAOYSA-N
XLogP2.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255451
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
3-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106276945
5-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-4,4-dimethylpentan-1-ol
CID 106147124
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol
CID 66040537
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683
5-(3,4-dihydro-1H-isochromen-4-ylamino)-4,4-dimethylpentan-1-ol
CID 106144670
1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
CID 114146206

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol (CID 106147358) is 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNCC1OCCc2ccccc21.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol?
The InChIKey is JUUQCEZKJYLQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-17(2,9-5-10-19)13-18-12-16-15-7-4-3-6-14(15)8-11-20-16/h3-4,6-7,16,18-19H,5,8-13H2,1-2H3.
What are the key properties of 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol?
5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106147358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).