2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline

C22H27NO4 — CID 89416873

IUPAC2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
SMILESCOc1ccc(C2=CC(C)CCc3c2cc(OC)c(OC)c3OC)cc1N
InChIInChI=1S/C22H27NO4/c1-13-6-8-15-17(12-20(25-3)22(27-5)21(15)26-4)16(10-13)14-7-9-19(24-2)18(23)11-14/h7,9-13H,6,8,23H2,1-5H3
InChIKeyWPEWEMSLWSJCBS-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.32
Rot. Bonds5

About 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline

2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline (PubChem CID 89416873) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
PubChem CID89416873
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
SMILESCOc1ccc(C2=CC(C)CCc3c2cc(OC)c(OC)c3OC)cc1N
InChIInChI=1S/C22H27NO4/c1-13-6-8-15-17(12-20(25-3)22(27-5)21(15)26-4)16(10-13)14-7-9-19(24-2)18(23)11-14/h7,9-13H,6,8,23H2,1-5H3
InChIKeyWPEWEMSLWSJCBS-UHFFFAOYSA-N
XLogP4.32
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate
CID 144536162
5-(7-hydroxy-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-2-methoxybenzene-1,3-diol
CID 123678061
2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide
CID 78090398
5-[3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-ol
CID 71273415
2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 71506379
disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
CID 140663643
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol
CID 89416791
4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine
CID 22062010
4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate
CID 162086061
tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane
CID 123844169
5,6,7-trimethoxy-1-methylidene-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 174824167

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline?
The IUPAC name of 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline (CID 89416873) is 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline.
What is the SMILES notation for 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline?
The canonical SMILES for 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline is COc1ccc(C2=CC(C)CCc3c2cc(OC)c(OC)c3OC)cc1N.
What is the InChIKey of 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline?
The InChIKey is WPEWEMSLWSJCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-13-6-8-15-17(12-20(25-3)22(27-5)21(15)26-4)16(10-13)14-7-9-19(24-2)18(23)11-14/h7,9-13H,6,8,23H2,1-5H3.
What are the key properties of 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline?
2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline has a molecular weight of 369.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline is sourced from PubChem (CID 89416873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).