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

C18H21NO2 — CID 107149119

IUPACN-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCOc1c(C)ccc(NC2COCc3ccccc32)c1C
InChIInChI=1S/C18H21NO2/c1-12-8-9-16(13(2)18(12)20-3)19-17-11-21-10-14-6-4-5-7-15(14)17/h4-9,17,19H,10-11H2,1-3H3
InChIKeyPBOCSTXWEARAAK-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.00
Rot. Bonds3

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

N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149119) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149119
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCOc1c(C)ccc(NC2COCc3ccccc32)c1C
InChIInChI=1S/C18H21NO2/c1-12-8-9-16(13(2)18(12)20-3)19-17-11-21-10-14-6-4-5-7-15(14)17/h4-9,17,19H,10-11H2,1-3H3
InChIKeyPBOCSTXWEARAAK-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148719
N-(2-methoxy-5-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148789
N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148821
3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
CID 107149095
N-(2,4-dichlorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148757
N-(2-propoxyphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149009
N-(3-methoxy-2,4-dimethylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658503
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
N-(3,5-dichlorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148779
N-(2-cyclopropylethyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149440
3-(3-methoxy-2,4-dimethylanilino)-1,3-dihydroindol-2-one
CID 43739009
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149518

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107149119) is N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine is COc1c(C)ccc(NC2COCc3ccccc32)c1C.
What is the InChIKey of N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is PBOCSTXWEARAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-8-9-16(13(2)18(12)20-3)19-17-11-21-10-14-6-4-5-7-15(14)17/h4-9,17,19H,10-11H2,1-3H3.
What are the key properties of N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 283.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).