3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine

C17H19NO — CID 105090457

IUPAC3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine
SMILESCc1cccc(C(N)C2OCCc3ccccc32)c1
InChIInChI=1S/C17H19NO/c1-12-5-4-7-14(11-12)16(18)17-15-8-3-2-6-13(15)9-10-19-17/h2-8,11,16-17H,9-10,18H2,1H3
InChIKeyJFWFHTPWSXAQMM-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.31
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine

3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine (PubChem CID 105090457) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine
PubChem CID105090457
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine
SMILESCc1cccc(C(N)C2OCCc3ccccc32)c1
InChIInChI=1S/C17H19NO/c1-12-5-4-7-14(11-12)16(18)17-15-8-3-2-6-13(15)9-10-19-17/h2-8,11,16-17H,9-10,18H2,1H3
InChIKeyJFWFHTPWSXAQMM-UHFFFAOYSA-N
XLogP3.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl-(2,4,5-trimethylphenyl)methanamine
CID 105154979
(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 107515266
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanol
CID 105120022
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
3,4-dihydro-1H-isochromen-1-yl(phenyl)methanol
CID 15526486
[3,4-dihydro-1H-isochromen-1-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 105292632
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine
CID 105163207
3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 103397447
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 105109438
N-[1-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 43768440
1-(3,4-dihydro-1H-isochromen-1-yl)-4,4-dimethylpentan-1-amine
CID 105139926
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2,6-dimethylphenyl)ethanol
CID 105120750

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine (CID 105090457) is 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine is Cc1cccc(C(N)C2OCCc3ccccc32)c1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine?
The InChIKey is JFWFHTPWSXAQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-12-5-4-7-14(11-12)16(18)17-15-8-3-2-6-13(15)9-10-19-17/h2-8,11,16-17H,9-10,18H2,1H3.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine?
3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine has a molecular weight of 253.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine is sourced from PubChem (CID 105090457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).