3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine

C12H17N — CID 123861063

IUPAC3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine
SMILESCC1(C)C=CC2=C(CCCC2)N=C1
InChIInChI=1S/C12H17N/c1-12(2)8-7-10-5-3-4-6-11(10)13-9-12/h7-9H,3-6H2,1-2H3
InChIKeyUMENPZUCJDVVRW-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.48
Rot. Bonds

About 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine

3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine (PubChem CID 123861063) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine
PubChem CID123861063
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine
SMILESCC1(C)C=CC2=C(CCCC2)N=C1
InChIInChI=1S/C12H17N/c1-12(2)8-7-10-5-3-4-6-11(10)13-9-12/h7-9H,3-6H2,1-2H3
InChIKeyUMENPZUCJDVVRW-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 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine?
The IUPAC name of 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine (CID 123861063) is 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine.
What is the SMILES notation for 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine?
The canonical SMILES for 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine is CC1(C)C=CC2=C(CCCC2)N=C1.
What is the InChIKey of 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine?
The InChIKey is UMENPZUCJDVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2)8-7-10-5-3-4-6-11(10)13-9-12/h7-9H,3-6H2,1-2H3.
What are the key properties of 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine?
3,3-dimethyl-6,7,8,9-tetrahydro-1-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 3,3-dimethyl-6,7,8,9-tetrahydro-1-benzazepine is sourced from PubChem (CID 123861063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).