9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine

C18H22BrNO — CID 83039979

IUPAC9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine
SMILESCCCNC1c2cc3ccccc3c(Br)c2OC1CCC
InChIInChI=1S/C18H22BrNO/c1-3-7-15-17(20-10-4-2)14-11-12-8-5-6-9-13(12)16(19)18(14)21-15/h5-6,8-9,11,15,17,20H,3-4,7,10H2,1-2H3
InChIKeyXMJXVKKPVPSAFU-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.20
Rot. Bonds5

About 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine

9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine (PubChem CID 83039979) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine.

Molecular Properties

Compound Name9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine
PubChem CID83039979
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine
SMILESCCCNC1c2cc3ccccc3c(Br)c2OC1CCC
InChIInChI=1S/C18H22BrNO/c1-3-7-15-17(20-10-4-2)14-11-12-8-5-6-9-13(12)16(19)18(14)21-15/h5-6,8-9,11,15,17,20H,3-4,7,10H2,1-2H3
InChIKeyXMJXVKKPVPSAFU-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine?
The IUPAC name of 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine (CID 83039979) is 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine.
What is the SMILES notation for 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine?
The canonical SMILES for 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine is CCCNC1c2cc3ccccc3c(Br)c2OC1CCC.
What is the InChIKey of 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine?
The InChIKey is XMJXVKKPVPSAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-7-15-17(20-10-4-2)14-11-12-8-5-6-9-13(12)16(19)18(14)21-15/h5-6,8-9,11,15,17,20H,3-4,7,10H2,1-2H3.
What are the key properties of 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine?
9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine has a molecular weight of 348.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N,2-dipropyl-2,3-dihydrobenzo[f][1]benzofuran-3-amine is sourced from PubChem (CID 83039979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).