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

C13H18BrNO — CID 62943132

IUPAC4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1ccc(Br)c2c1CCC(C)CC2N
InChIInChI=1S/C13H18BrNO/c1-8-3-4-9-12(16-2)6-5-10(14)13(9)11(15)7-8/h5-6,8,11H,3-4,7,15H2,1-2H3
InChIKeyKCYSOYMCSAIUPY-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.43
Rot. Bonds1

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

4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 62943132) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID62943132
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1ccc(Br)c2c1CCC(C)CC2N
InChIInChI=1S/C13H18BrNO/c1-8-3-4-9-12(16-2)6-5-10(14)13(9)11(15)7-8/h5-6,8,11H,3-4,7,15H2,1-2H3
InChIKeyKCYSOYMCSAIUPY-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 62943132) is 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is COc1ccc(Br)c2c1CCC(C)CC2N.
What is the InChIKey of 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is KCYSOYMCSAIUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-8-3-4-9-12(16-2)6-5-10(14)13(9)11(15)7-8/h5-6,8,11H,3-4,7,15H2,1-2H3.
What are the key properties of 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 284.20 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 62943132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).