1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine

C15H23N — CID 64689582

IUPAC1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC1CNC(C(C)(C)C)c2ccccc2C1
InChIInChI=1S/C15H23N/c1-11-9-12-7-5-6-8-13(12)14(16-10-11)15(2,3)4/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyXSQNFTQCLXIAIU-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.56
Rot. Bonds

About 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine

1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 64689582) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID64689582
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC1CNC(C(C)(C)C)c2ccccc2C1
InChIInChI=1S/C15H23N/c1-11-9-12-7-5-6-8-13(12)14(16-10-11)15(2,3)4/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyXSQNFTQCLXIAIU-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 64689582) is 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine is CC1CNC(C(C)(C)C)c2ccccc2C1.
What is the InChIKey of 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is XSQNFTQCLXIAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-11-9-12-7-5-6-8-13(12)14(16-10-11)15(2,3)4/h5-8,11,14,16H,9-10H2,1-4H3.
What are the key properties of 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 217.36 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 64689582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).