6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C20H33N — CID 82932652

IUPAC6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1c2ccccc2CCCC1CC(CC)CC
InChIInChI=1S/C20H33N/c1-4-14-21-20-18(15-16(5-2)6-3)12-9-11-17-10-7-8-13-19(17)20/h7-8,10,13,16,18,20-21H,4-6,9,11-12,14-15H2,1-3H3
InChIKeyHZTXNCOOTFQNFN-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.51
Rot. Bonds7

About 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 82932652) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID82932652
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1c2ccccc2CCCC1CC(CC)CC
InChIInChI=1S/C20H33N/c1-4-14-21-20-18(15-16(5-2)6-3)12-9-11-17-10-7-8-13-19(17)20/h7-8,10,13,16,18,20-21H,4-6,9,11-12,14-15H2,1-3H3
InChIKeyHZTXNCOOTFQNFN-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 82932652) is 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCNC1c2ccccc2CCCC1CC(CC)CC.
What is the InChIKey of 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is HZTXNCOOTFQNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-4-14-21-20-18(15-16(5-2)6-3)12-9-11-17-10-7-8-13-19(17)20/h7-8,10,13,16,18,20-21H,4-6,9,11-12,14-15H2,1-3H3.
What are the key properties of 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 287.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 82932652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).