N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine

C16H17NO2 — CID 12943548

IUPACN-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine
SMILESCOc1ccccc1NC1OCCc2ccccc21
InChIInChI=1S/C16H17NO2/c1-18-15-9-5-4-8-14(15)17-16-13-7-3-2-6-12(13)10-11-19-16/h2-9,16-17H,10-11H2,1H3
InChIKeyCLGFEAFWDVWJIK-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.38
Rot. Bonds3

About N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine

N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine (PubChem CID 12943548) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine
PubChem CID12943548
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC NameN-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine
SMILESCOc1ccccc1NC1OCCc2ccccc21
InChIInChI=1S/C16H17NO2/c1-18-15-9-5-4-8-14(15)17-16-13-7-3-2-6-12(13)10-11-19-16/h2-9,16-17H,10-11H2,1H3
InChIKeyCLGFEAFWDVWJIK-UHFFFAOYSA-N
XLogP3.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 31196228
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N-(2-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
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N-(2-methoxyphenyl)oxolan-3-amine
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1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
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3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide
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CID 117027862
(3S,4R)-4-(2-methoxyanilino)oxolan-3-ol
CID 93383823
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(2-methoxyphenyl)ethanol
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CID 103930811

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine?
The IUPAC name of N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine (CID 12943548) is N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine?
The canonical SMILES for N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine is COc1ccccc1NC1OCCc2ccccc21.
What is the InChIKey of N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine?
The InChIKey is CLGFEAFWDVWJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-18-15-9-5-4-8-14(15)17-16-13-7-3-2-6-12(13)10-11-19-16/h2-9,16-17H,10-11H2,1H3.
What are the key properties of N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine?
N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine has a molecular weight of 255.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-amine is sourced from PubChem (CID 12943548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).