1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine

C16H25N — CID 91033383

IUPAC1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine
SMILESCC1=CC2C(=C(C)N=CC(C)C2C)CC1(C)C
InChIInChI=1S/C16H25N/c1-10-9-17-13(4)15-8-16(5,6)11(2)7-14(15)12(10)3/h7,9-10,12,14H,8H2,1-6H3
InChIKeyHRRACHUJTRIHOH-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.61
Rot. Bonds

About 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine

1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine (PubChem CID 91033383) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine
PubChem CID91033383
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine
SMILESCC1=CC2C(=C(C)N=CC(C)C2C)CC1(C)C
InChIInChI=1S/C16H25N/c1-10-9-17-13(4)15-8-16(5,6)11(2)7-14(15)12(10)3/h7,9-10,12,14H,8H2,1-6H3
InChIKeyHRRACHUJTRIHOH-UHFFFAOYSA-N
XLogP4.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine?
The IUPAC name of 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine (CID 91033383) is 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine.
What is the SMILES notation for 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine?
The canonical SMILES for 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine is CC1=CC2C(=C(C)N=CC(C)C2C)CC1(C)C.
What is the InChIKey of 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine?
The InChIKey is HRRACHUJTRIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-10-9-17-13(4)15-8-16(5,6)11(2)7-14(15)12(10)3/h7,9-10,12,14H,8H2,1-6H3.
What are the key properties of 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine?
1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine has a molecular weight of 231.38 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7,8,8-hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine is sourced from PubChem (CID 91033383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).