1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C15H21Br2N — CID 63513710

IUPAC1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CC(C)CCc2c(Br)ccc(Br)c21
InChIInChI=1S/C15H21Br2N/c1-3-8-18-14-9-10(2)4-5-11-12(16)6-7-13(17)15(11)14/h6-7,10,14,18H,3-5,8-9H2,1-2H3
InChIKeyPZMXKOFUXQWADF-UHFFFAOYSA-N
MW375.15 g/mol
LogP5.22
Rot. Bonds3

About 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 63513710) has the molecular formula C15H21Br2N and a molecular weight of 375.15 g/mol. Its IUPAC name is 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID63513710
Molecular FormulaC15H21Br2N
Molecular Weight375.15 g/mol
Exact Mass373.00
IUPAC Name1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CC(C)CCc2c(Br)ccc(Br)c21
InChIInChI=1S/C15H21Br2N/c1-3-8-18-14-9-10(2)4-5-11-12(16)6-7-13(17)15(11)14/h6-7,10,14,18H,3-5,8-9H2,1-2H3
InChIKeyPZMXKOFUXQWADF-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.15
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 63513710) is 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCNC1CC(C)CCc2c(Br)ccc(Br)c21.
What is the InChIKey of 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is PZMXKOFUXQWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2N/c1-3-8-18-14-9-10(2)4-5-11-12(16)6-7-13(17)15(11)14/h6-7,10,14,18H,3-5,8-9H2,1-2H3.
What are the key properties of 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 375.15 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 63513710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).