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

C14H20BrNO — CID 62735801

IUPAC1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1CCCCc2c(Br)cc(OC)cc21
InChIInChI=1S/C14H20BrNO/c1-3-16-14-7-5-4-6-11-12(14)8-10(17-2)9-13(11)15/h8-9,14,16H,3-7H2,1-2H3
InChIKeyBUMMSVVJMZVTLL-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.83
Rot. Bonds3

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

1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 62735801) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID62735801
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1CCCCc2c(Br)cc(OC)cc21
InChIInChI=1S/C14H20BrNO/c1-3-16-14-7-5-4-6-11-12(14)8-10(17-2)9-13(11)15/h8-9,14,16H,3-7H2,1-2H3
InChIKeyBUMMSVVJMZVTLL-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 62735801) is 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCNC1CCCCc2c(Br)cc(OC)cc21.
What is the InChIKey of 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is BUMMSVVJMZVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-16-14-7-5-4-6-11-12(14)8-10(17-2)9-13(11)15/h8-9,14,16H,3-7H2,1-2H3.
What are the key properties of 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 298.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 62735801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).