N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine

C17H18BrNO — CID 104524166

IUPACN-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine
SMILESCc1ccc(NC2c3ccccc3OCC2C)cc1Br
InChIInChI=1S/C17H18BrNO/c1-11-7-8-13(9-15(11)18)19-17-12(2)10-20-16-6-4-3-5-14(16)17/h3-9,12,17,19H,10H2,1-2H3
InChIKeyAVKSOBGWXNFEOE-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.94
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine

N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104524166) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID104524166
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine
SMILESCc1ccc(NC2c3ccccc3OCC2C)cc1Br
InChIInChI=1S/C17H18BrNO/c1-11-7-8-13(9-15(11)18)19-17-12(2)10-20-16-6-4-3-5-14(16)17/h3-9,12,17,19H,10H2,1-2H3
InChIKeyAVKSOBGWXNFEOE-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine (CID 104524166) is N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine is Cc1ccc(NC2c3ccccc3OCC2C)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is AVKSOBGWXNFEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-11-7-8-13(9-15(11)18)19-17-12(2)10-20-16-6-4-3-5-14(16)17/h3-9,12,17,19H,10H2,1-2H3.
What are the key properties of N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine?
N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 332.24 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104524166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).