6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine

C19H31N — CID 59128955

IUPAC6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)(C)CN1CCc2cccc(C(C)(C)C)c2CC1
InChIInChI=1S/C19H31N/c1-18(2,3)14-20-12-10-15-8-7-9-17(19(4,5)6)16(15)11-13-20/h7-9H,10-14H2,1-6H3
InChIKeyITOXGUGDAPVKFY-UHFFFAOYSA-N
MW273.46 g/mol
LogP4.43
Rot. Bonds1

About 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine

6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59128955) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59128955
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)(C)CN1CCc2cccc(C(C)(C)C)c2CC1
InChIInChI=1S/C19H31N/c1-18(2,3)14-20-12-10-15-8-7-9-17(19(4,5)6)16(15)11-13-20/h7-9H,10-14H2,1-6H3
InChIKeyITOXGUGDAPVKFY-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 59128955) is 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine is CC(C)(C)CN1CCc2cccc(C(C)(C)C)c2CC1.
What is the InChIKey of 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ITOXGUGDAPVKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-18(2,3)14-20-12-10-15-8-7-9-17(19(4,5)6)16(15)11-13-20/h7-9H,10-14H2,1-6H3.
What are the key properties of 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine?
6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 273.46 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59128955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).