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

C17H19NO — CID 107148719

IUPACN-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1ccc(NC2COCc3ccccc32)c(C)c1
InChIInChI=1S/C17H19NO/c1-12-7-8-16(13(2)9-12)18-17-11-19-10-14-5-3-4-6-15(14)17/h3-9,17-18H,10-11H2,1-2H3
InChIKeyOWVHTQAWOKNUJK-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.99
Rot. Bonds2

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

N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107148719) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107148719
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC NameN-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1ccc(NC2COCc3ccccc32)c(C)c1
InChIInChI=1S/C17H19NO/c1-12-7-8-16(13(2)9-12)18-17-11-19-10-14-5-3-4-6-15(14)17/h3-9,17-18H,10-11H2,1-2H3
InChIKeyOWVHTQAWOKNUJK-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149119
N-(2,4-dichlorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148757
3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
CID 107149095
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149520
N-(3,5-dichlorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148779
N-(3-bromophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148809
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149127
N-(2-propoxyphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149009
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149647

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107148719) is N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine is Cc1ccc(NC2COCc3ccccc32)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is OWVHTQAWOKNUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-12-7-8-16(13(2)9-12)18-17-11-19-10-14-5-3-4-6-15(14)17/h3-9,17-18H,10-11H2,1-2H3.
What are the key properties of N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 253.34 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107148719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).