2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine

C14H19N — CID 166147266

IUPAC2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine
SMILESCC1=C(C(C)C)CCC2C=CC=CC2=N1
InChIInChI=1S/C14H19N/c1-10(2)13-9-8-12-6-4-5-7-14(12)15-11(13)3/h4-7,10,12H,8-9H2,1-3H3
InChIKeyGSWKBQCQIFDTHV-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.89
Rot. Bonds1

About 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine

2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine (PubChem CID 166147266) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine.

Molecular Properties

Compound Name2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine
PubChem CID166147266
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine
SMILESCC1=C(C(C)C)CCC2C=CC=CC2=N1
InChIInChI=1S/C14H19N/c1-10(2)13-9-8-12-6-4-5-7-14(12)15-11(13)3/h4-7,10,12H,8-9H2,1-3H3
InChIKeyGSWKBQCQIFDTHV-UHFFFAOYSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine?
The IUPAC name of 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine (CID 166147266) is 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine.
What is the SMILES notation for 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine?
The canonical SMILES for 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine is CC1=C(C(C)C)CCC2C=CC=CC2=N1.
What is the InChIKey of 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine?
The InChIKey is GSWKBQCQIFDTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-10(2)13-9-8-12-6-4-5-7-14(12)15-11(13)3/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine?
2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine has a molecular weight of 201.31 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-yl-5,5a-dihydro-4H-1-benzazepine is sourced from PubChem (CID 166147266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).