2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride

C21H26ClNO4 — CID 90665366

IUPAC2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride
SMILESCOc1ccc2c(c1N)CCCC=C2c1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C21H25NO4.ClH/c1-23-17-10-9-15-14(7-5-6-8-16(15)20(17)22)13-11-18(24-2)21(26-4)19(12-13)25-3;/h7,9-12H,5-6,8,22H2,1-4H3;1H
InChIKeySIIBNJBNEMAPDS-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.49
Rot. Bonds5

About 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride

2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride (PubChem CID 90665366) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride.

Molecular Properties

Compound Name2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride
PubChem CID90665366
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride
SMILESCOc1ccc2c(c1N)CCCC=C2c1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C21H25NO4.ClH/c1-23-17-10-9-15-14(7-5-6-8-16(15)20(17)22)13-11-18(24-2)21(26-4)19(12-13)25-3;/h7,9-12H,5-6,8,22H2,1-4H3;1H
InChIKeySIIBNJBNEMAPDS-UHFFFAOYSA-N
XLogP4.49
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride?
The IUPAC name of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride (CID 90665366) is 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride.
What is the SMILES notation for 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride?
The canonical SMILES for 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride is COc1ccc2c(c1N)CCCC=C2c1cc(OC)c(OC)c(OC)c1.Cl.
What is the InChIKey of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride?
The InChIKey is SIIBNJBNEMAPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.ClH/c1-23-17-10-9-15-14(7-5-6-8-16(15)20(17)22)13-11-18(24-2)21(26-4)19(12-13)25-3;/h7,9-12H,5-6,8,22H2,1-4H3;1H.
What are the key properties of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride?
2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride is sourced from PubChem (CID 90665366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).