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

C17H18BrNO — CID 784093

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)CCC3)cc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-8-5-12(9-16(17)18)11-19-15-7-6-13-3-2-4-14(13)10-15/h5-10,19H,2-4,11H2,1H3
InChIKeyZAVZDRUYJDCBID-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.56
Rot. Bonds4

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

N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 784093) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
PubChem CID784093
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)CCC3)cc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-8-5-12(9-16(17)18)11-19-15-7-6-13-3-2-4-14(13)10-15/h5-10,19H,2-4,11H2,1H3
InChIKeyZAVZDRUYJDCBID-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.56
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-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine (CID 784093) is N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine is COc1ccc(CNc2ccc3c(c2)CCC3)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
The InChIKey is ZAVZDRUYJDCBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-20-17-8-5-12(9-16(17)18)11-19-15-7-6-13-3-2-4-14(13)10-15/h5-10,19H,2-4,11H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 332.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 784093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).