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

C12H17NO — CID 107150351

IUPAC1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine
SMILESCNC(C)C1COCc2ccccc21
InChIInChI=1S/C12H17NO/c1-9(13-2)12-8-14-7-10-5-3-4-6-11(10)12/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyYEEFTBWRKKYKST-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.91
Rot. Bonds2

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

1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine (PubChem CID 107150351) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine
PubChem CID107150351
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine
SMILESCNC(C)C1COCc2ccccc21
InChIInChI=1S/C12H17NO/c1-9(13-2)12-8-14-7-10-5-3-4-6-11(10)12/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyYEEFTBWRKKYKST-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

1-(3,4-dihydro-1H-isochromen-4-yl)-2-methylpropan-1-ol
CID 107150366
4-(1-chloroethyl)-3,4-dihydro-1H-isochromene
CID 107150369
2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
N-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149018
N-methyl-1,3-dihydro-2-benzofuran-1-amine
CID 141076317
N-(3,4-dihydro-1H-isochromen-4-yl)-1-methylpiperidin-4-amine
CID 107148958
N'-(3,4-dihydro-1H-isochromen-4-yl)-N,N'-dimethylethane-1,2-diamine
CID 107149958
1-(3,4-dihydro-1H-isochromen-4-yl)ethanone
CID 69140613
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149520
N-(3-methoxy-2-methylpropyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149306
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148988
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149518

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine (CID 107150351) is 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine is CNC(C)C1COCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine?
The InChIKey is YEEFTBWRKKYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(13-2)12-8-14-7-10-5-3-4-6-11(10)12/h3-6,9,12-13H,7-8H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine?
1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine has a molecular weight of 191.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-4-yl)-N-methylethanamine is sourced from PubChem (CID 107150351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).