(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine

C17H17NO — CID 6434755

IUPAC(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
SMILESNCC/C=C1\c2ccccc2COc2ccccc21
InChIInChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+
InChIKeyHLUSHBJOSPBFOC-OQLLNIDSSA-N
MW251.33 g/mol
LogP3.36
Rot. Bonds2

About (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine

(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine (PubChem CID 6434755) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
PubChem CID6434755
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
SMILESNCC/C=C1\c2ccccc2COc2ccccc21
InChIInChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+
InChIKeyHLUSHBJOSPBFOC-OQLLNIDSSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine?
The IUPAC name of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine (CID 6434755) is (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine.
What is the SMILES notation for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine?
The canonical SMILES for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine is NCC/C=C1\c2ccccc2COc2ccccc21.
What is the InChIKey of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine?
The InChIKey is HLUSHBJOSPBFOC-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+.
What are the key properties of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine?
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine is sourced from PubChem (CID 6434755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).