1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine

C19H23NO — CID 105109438

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(CC(N)C2OCCc3ccccc32)cc1C
InChIInChI=1S/C19H23NO/c1-13-7-8-15(11-14(13)2)12-18(20)19-17-6-4-3-5-16(17)9-10-21-19/h3-8,11,18-19H,9-10,12,20H2,1-2H3
InChIKeyBASRTIBJHFACBE-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.49
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine

1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine (PubChem CID 105109438) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine
PubChem CID105109438
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(CC(N)C2OCCc3ccccc32)cc1C
InChIInChI=1S/C19H23NO/c1-13-7-8-15(11-14(13)2)12-18(20)19-17-6-4-3-5-16(17)9-10-21-19/h3-8,11,18-19H,9-10,12,20H2,1-2H3
InChIKeyBASRTIBJHFACBE-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105085210
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
3,4-dihydro-1H-isochromen-1-yl-(2,4,5-trimethylphenyl)methanamine
CID 105154979
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028
(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 107515266
1-(3,4-dihydro-1H-isochromen-1-yl)-4,4-dimethylpentan-1-amine
CID 105139926
1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine
CID 105125796
2-cyclohexyl-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105135467
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2,6-dimethylphenyl)ethanol
CID 105120750
3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine
CID 105090457

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine (CID 105109438) is 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine is Cc1ccc(CC(N)C2OCCc3ccccc32)cc1C.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine?
The InChIKey is BASRTIBJHFACBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-13-7-8-15(11-14(13)2)12-18(20)19-17-6-4-3-5-16(17)9-10-21-19/h3-8,11,18-19H,9-10,12,20H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine?
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine has a molecular weight of 281.40 g/mol, XLogP of 3.49, 3 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-1-yl)-2-(3,4-dimethylphenyl)ethanamine is sourced from PubChem (CID 105109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).