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

C18H20ClNO — CID 17908

IUPAC3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
SMILESCNCCC=C1c2ccccc2COc2ccccc21.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
InChIKeyGNPPEZGJRSOKRE-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.04
Rot. Bonds3

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

3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride (PubChem CID 17908) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
PubChem CID17908
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
SMILESCNCCC=C1c2ccccc2COc2ccccc21.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
InChIKeyGNPPEZGJRSOKRE-UHFFFAOYSA-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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Related Compounds

(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
CID 59586813
11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine
CID 67069125
[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium
CID 86308724
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-diethylpropan-1-amine
CID 139024692
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-trimethylsilylpropan-1-amine
CID 91709650
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
CID 70269845
3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
CID 67789768
(11E)-11-ethylidene-6H-benzo[c][1]benzoxepine
CID 142906679
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 71315783
methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 139600509
(11Z)-11-(bromomethylidene)-6H-benzo[c][1]benzoxepine
CID 69273188
3-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 151240600

Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride (CID 17908) is 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride is CNCCC=C1c2ccccc2COc2ccccc21.Cl.
What is the InChIKey of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
The InChIKey is GNPPEZGJRSOKRE-UHFFFAOYSA-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.
What are the key properties of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride?
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 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).