N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine

C17H18BrNO — CID 107571684

IUPACN-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCc1cc(NC2CCOc3ccccc32)cc(C)c1Br
InChIInChI=1S/C17H18BrNO/c1-11-9-13(10-12(2)17(11)18)19-15-7-8-20-16-6-4-3-5-14(15)16/h3-6,9-10,15,19H,7-8H2,1-2H3
InChIKeyDOOSMNDQPPOCKU-UHFFFAOYSA-N
MW332.24 g/mol
LogP5.00
Rot. Bonds2

About N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine

N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 107571684) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID107571684
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCc1cc(NC2CCOc3ccccc32)cc(C)c1Br
InChIInChI=1S/C17H18BrNO/c1-11-9-13(10-12(2)17(11)18)19-15-7-8-20-16-6-4-3-5-14(15)16/h3-6,9-10,15,19H,7-8H2,1-2H3
InChIKeyDOOSMNDQPPOCKU-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.24
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
N-(3,4-dihydro-2H-chromen-4-yl)-5-methylpyridin-3-amine
CID 103932297
N-(3-bromo-5-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 82860676
N-(4-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43195976
1-N-(3,4-dihydro-2H-chromen-4-yl)-2-methylbenzene-1,4-diamine
CID 62364894
1-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenyl]ethanone
CID 115577788
2-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzene-1,2-diamine
CID 115550430
ethane;N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 143399161
N-(2-chloro-5-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 103936660
4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine
CID 66112506
2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid
CID 62365403
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-methylphenol
CID 107700924

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine (CID 107571684) is N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine is Cc1cc(NC2CCOc3ccccc32)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is DOOSMNDQPPOCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-11-9-13(10-12(2)17(11)18)19-15-7-8-20-16-6-4-3-5-14(15)16/h3-6,9-10,15,19H,7-8H2,1-2H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine?
N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 332.24 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 107571684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).