4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine

C12H17N — CID 139443729

IUPAC4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine
SMILESCC1(C)C=NC=C2CCCCC2=C1
InChIInChI=1S/C12H17N/c1-12(2)7-10-5-3-4-6-11(10)8-13-9-12/h7-9H,3-6H2,1-2H3
InChIKeyYEIBJFZJYNNWAO-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.48
Rot. Bonds

About 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine

4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine (PubChem CID 139443729) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine
PubChem CID139443729
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine
SMILESCC1(C)C=NC=C2CCCCC2=C1
InChIInChI=1S/C12H17N/c1-12(2)7-10-5-3-4-6-11(10)8-13-9-12/h7-9H,3-6H2,1-2H3
InChIKeyYEIBJFZJYNNWAO-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?
The IUPAC name of 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine (CID 139443729) is 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine.
What is the SMILES notation for 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?
The canonical SMILES for 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine is CC1(C)C=NC=C2CCCCC2=C1.
What is the InChIKey of 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?
The InChIKey is YEIBJFZJYNNWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2)7-10-5-3-4-6-11(10)8-13-9-12/h7-9H,3-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?
4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine has a molecular weight of 175.28 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6,7,8,9-tetrahydro-2-benzazepine is sourced from PubChem (CID 139443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).