(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride

C18H20ClNO — CID 6433350

IUPAC(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
SMILESCNCC/C=C1/c2ccccc2COc2ccccc21.Cl
InChIInChI=1S/C18H19NO.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10-;
InChIKeyGNPPEZGJRSOKRE-HYMQDMCPSA-N
MW301.82 g/mol
LogP4.04
Rot. Bonds3

About (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride

(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride (PubChem CID 6433350) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
PubChem CID6433350
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
SMILESCNCC/C=C1/c2ccccc2COc2ccccc21.Cl
InChIInChI=1S/C18H19NO.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10-;
InChIKeyGNPPEZGJRSOKRE-HYMQDMCPSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride (CID 6433350) is (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride is CNCC/C=C1/c2ccccc2COc2ccccc21.Cl.
What is the InChIKey of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
The InChIKey is GNPPEZGJRSOKRE-HYMQDMCPSA-N. The full InChI is InChI=1S/C18H19NO.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10-;.
What are the key properties of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride has a molecular weight of 301.82 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6433350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).