4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C15H22BrNO — CID 65433004

IUPAC4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCNC1CC(C)CCc2c(OC)cc(C)c(Br)c21
InChIInChI=1S/C15H22BrNO/c1-9-5-6-11-13(18-4)8-10(2)15(16)14(11)12(7-9)17-3/h8-9,12,17H,5-7H2,1-4H3
InChIKeyIJAORTWJQYXLLW-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.00
Rot. Bonds2

About 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 65433004) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID65433004
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCNC1CC(C)CCc2c(OC)cc(C)c(Br)c21
InChIInChI=1S/C15H22BrNO/c1-9-5-6-11-13(18-4)8-10(2)15(16)14(11)12(7-9)17-3/h8-9,12,17H,5-7H2,1-4H3
InChIKeyIJAORTWJQYXLLW-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 65433004) is 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CNC1CC(C)CCc2c(OC)cc(C)c(Br)c21.
What is the InChIKey of 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is IJAORTWJQYXLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-9-5-6-11-13(18-4)8-10(2)15(16)14(11)12(7-9)17-3/h8-9,12,17H,5-7H2,1-4H3.
What are the key properties of 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 312.25 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 65433004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).