1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine

C17H17NO2 — CID 10107028

IUPAC1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine
SMILESCNCC1=Cc2ccccc2Oc2ccc(OC)cc21
InChIInChI=1S/C17H17NO2/c1-18-11-13-9-12-5-3-4-6-16(12)20-17-8-7-14(19-2)10-15(13)17/h3-10,18H,11H2,1-2H3
InChIKeyYYFWJTPKAPTOOZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.56
Rot. Bonds3

About 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine

1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine (PubChem CID 10107028) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine
PubChem CID10107028
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine
SMILESCNCC1=Cc2ccccc2Oc2ccc(OC)cc21
InChIInChI=1S/C17H17NO2/c1-18-11-13-9-12-5-3-4-6-16(12)20-17-8-7-14(19-2)10-15(13)17/h3-10,18H,11H2,1-2H3
InChIKeyYYFWJTPKAPTOOZ-UHFFFAOYSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
2-(4-methoxyphenyl)-2H-furo[2,3-b]xanthene
CID 19938934
5-methoxy-1-benzofuran-2,3-dione
CID 153138791
bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid
CID 173328600
(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium
CID 102414096
3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 86019296
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
4-(chloromethyl)-6-methoxy-2H-chromene
CID 10512661
2-methoxy-6H-benzo[c]chromene
CID 10798586
6-methoxy-1,2-benzodioxine
CID 87680387
1-inden-1-ylidene-6-methoxyindene
CID 85420344
1-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62138105

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine (CID 10107028) is 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine is CNCC1=Cc2ccccc2Oc2ccc(OC)cc21.
What is the InChIKey of 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine?
The InChIKey is YYFWJTPKAPTOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-18-11-13-9-12-5-3-4-6-16(12)20-17-8-7-14(19-2)10-15(13)17/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine?
1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine has a molecular weight of 267.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine is sourced from PubChem (CID 10107028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).