(3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine

C19H20BrNO — CID 67781610

IUPAC(3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccc(Br)cc2COc2ccccc21
InChIInChI=1S/C19H20BrNO/c1-21(2)11-5-7-17-16-10-9-15(20)12-14(16)13-22-19-8-4-3-6-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-7+
InChIKeyLJQUQJVFRXTODJ-REZTVBANSA-N
MW358.28 g/mol
LogP4.72
Rot. Bonds3

About (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 67781610) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID67781610
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name(3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccc(Br)cc2COc2ccccc21
InChIInChI=1S/C19H20BrNO/c1-21(2)11-5-7-17-16-10-9-15(20)12-14(16)13-22-19-8-4-3-6-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-7+
InChIKeyLJQUQJVFRXTODJ-REZTVBANSA-N
XLogP4.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 67781610) is (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2ccc(Br)cc2COc2ccccc21.
What is the InChIKey of (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is LJQUQJVFRXTODJ-REZTVBANSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-21(2)11-5-7-17-16-10-9-15(20)12-14(16)13-22-19-8-4-3-6-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-7+.
What are the key properties of (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(8-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 67781610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).