1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol

C14H21NO2 — CID 66040537

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol
SMILESCNCC(C)(O)CC1OCCc2ccccc21
InChIInChI=1S/C14H21NO2/c1-14(16,10-15-2)9-13-12-6-4-3-5-11(12)7-8-17-13/h3-6,13,15-16H,7-10H2,1-2H3
InChIKeySQQDQSDHJKOEKM-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.66
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol

1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol (PubChem CID 66040537) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol
PubChem CID66040537
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol
SMILESCNCC(C)(O)CC1OCCc2ccccc21
InChIInChI=1S/C14H21NO2/c1-14(16,10-15-2)9-13-12-6-4-3-5-11(12)7-8-17-13/h3-6,13,15-16H,7-10H2,1-2H3
InChIKeySQQDQSDHJKOEKM-UHFFFAOYSA-N
XLogP1.66
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
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
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255451
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol
CID 106147358
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
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-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788898

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol (CID 66040537) is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol is CNCC(C)(O)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol?
The InChIKey is SQQDQSDHJKOEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(16,10-15-2)9-13-12-6-4-3-5-11(12)7-8-17-13/h3-6,13,15-16H,7-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol?
1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol has a molecular weight of 235.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol is sourced from PubChem (CID 66040537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).