8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine

C20H23NO5 — CID 71653707

IUPAC8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine
SMILESCOc1ccc2c(c1N)OCCC=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H23NO5/c1-22-15-8-7-14-13(6-5-9-26-19(14)18(15)21)12-10-16(23-2)20(25-4)17(11-12)24-3/h6-8,10-11H,5,9,21H2,1-4H3
InChIKeyPJOMMCGJYUBGTB-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.52
Rot. Bonds5

About 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine

8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine (PubChem CID 71653707) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine.

Molecular Properties

Compound Name8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine
PubChem CID71653707
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine
SMILESCOc1ccc2c(c1N)OCCC=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H23NO5/c1-22-15-8-7-14-13(6-5-9-26-19(14)18(15)21)12-10-16(23-2)20(25-4)17(11-12)24-3/h6-8,10-11H,5,9,21H2,1-4H3
InChIKeyPJOMMCGJYUBGTB-UHFFFAOYSA-N
XLogP3.52
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

AC-7739 free base
CID 9796936
2-Methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-amine
CID 9884409
2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine
CID 69669073
2,3,4-trimethoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]aniline
CID 16090835
2',3'-Diamino-3,4,4',5-tetramethoxy-(Z)-stilbene
CID 24854276
4-(3,4,5-Trimethoxyphenethyl)aniline
CID 364705
2-(Difluoromethoxy)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145951825
5-[2,2-Difluoro-1-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
CID 145959615
AC-7739
CID 9798564
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-prop-2-enenitrile
CID 9840884
Cis-3,4',5-trimethoxy-3'-aminostilbene
CID 10446642
(Z)-1,2,3-trimethoxy-5-(4-methoxy-3-nitrostyryl)benzene
CID 10617491

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine?
The IUPAC name of 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine (CID 71653707) is 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine.
What is the SMILES notation for 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine?
The canonical SMILES for 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine is COc1ccc2c(c1N)OCCC=C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine?
The InChIKey is PJOMMCGJYUBGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-22-15-8-7-14-13(6-5-9-26-19(14)18(15)21)12-10-16(23-2)20(25-4)17(11-12)24-3/h6-8,10-11H,5,9,21H2,1-4H3.
What are the key properties of 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine?
8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine has a molecular weight of 357.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzoxepin-9-amine is sourced from PubChem (CID 71653707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).