N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine

C18H19Br2NO — CID 55454593

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCCOc1c(Br)cc(CNC2CCc3ccccc32)cc1Br
InChIInChI=1S/C18H19Br2NO/c1-2-22-18-15(19)9-12(10-16(18)20)11-21-17-8-7-13-5-3-4-6-14(13)17/h3-6,9-10,17,21H,2,7-8,11H2,1H3
InChIKeyTXHCPMLDOOPEJI-UHFFFAOYSA-N
MW425.16 g/mol
LogP5.39
Rot. Bonds5

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 55454593) has the molecular formula C18H19Br2NO and a molecular weight of 425.16 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID55454593
Molecular FormulaC18H19Br2NO
Molecular Weight425.16 g/mol
Exact Mass422.98
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCCOc1c(Br)cc(CNC2CCc3ccccc32)cc1Br
InChIInChI=1S/C18H19Br2NO/c1-2-22-18-15(19)9-12(10-16(18)20)11-21-17-8-7-13-5-3-4-6-14(13)17/h3-6,9-10,17,21H,2,7-8,11H2,1H3
InChIKeyTXHCPMLDOOPEJI-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.16
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 55454593) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine is CCOc1c(Br)cc(CNC2CCc3ccccc32)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is TXHCPMLDOOPEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2NO/c1-2-22-18-15(19)9-12(10-16(18)20)11-21-17-8-7-13-5-3-4-6-14(13)17/h3-6,9-10,17,21H,2,7-8,11H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 425.16 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 55454593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).