2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

C12H17NO — CID 14141276

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNCCC1OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-13-8-6-12-11-5-3-2-4-10(11)7-9-14-12/h2-5,12-13H,6-9H2,1H3
InChIKeySWJHIGGHHUJWJS-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.91
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (PubChem CID 14141276) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
PubChem CID14141276
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNCCC1OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-13-8-6-12-11-5-3-2-4-10(11)7-9-14-12/h2-5,12-13H,6-9H2,1H3
InChIKeySWJHIGGHHUJWJS-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine
CID 64664343
1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol
CID 66040537
N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine
CID 64665007
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile
CID 134218408
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
6-(3,4-dihydro-1H-isochromen-1-yl)-2-methylhexan-3-ol
CID 64514645
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (CID 14141276) is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is CNCCC1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The InChIKey is SWJHIGGHHUJWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-13-8-6-12-11-5-3-2-4-10(11)7-9-14-12/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine has a molecular weight of 191.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is sourced from PubChem (CID 14141276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).