2,5,9,9a-tetrahydro-1H-3-benzazepine

C10H13N — CID 54493788

IUPAC2,5,9,9a-tetrahydro-1H-3-benzazepine
SMILESC1=CCC2CCN=CCC2=C1
InChIInChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-3,7,10H,4-6,8H2
InChIKeyXXQJRYKTCKDYPE-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.35
Rot. Bonds

About 2,5,9,9a-tetrahydro-1H-3-benzazepine

2,5,9,9a-tetrahydro-1H-3-benzazepine (PubChem CID 54493788) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 2,5,9,9a-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name2,5,9,9a-tetrahydro-1H-3-benzazepine
PubChem CID54493788
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name2,5,9,9a-tetrahydro-1H-3-benzazepine
SMILESC1=CCC2CCN=CCC2=C1
InChIInChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-3,7,10H,4-6,8H2
InChIKeyXXQJRYKTCKDYPE-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5,9,9a-tetrahydro-1H-3-benzazepine?
The IUPAC name of 2,5,9,9a-tetrahydro-1H-3-benzazepine (CID 54493788) is 2,5,9,9a-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 2,5,9,9a-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 2,5,9,9a-tetrahydro-1H-3-benzazepine is C1=CCC2CCN=CCC2=C1.
What is the InChIKey of 2,5,9,9a-tetrahydro-1H-3-benzazepine?
The InChIKey is XXQJRYKTCKDYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-3,7,10H,4-6,8H2.
What are the key properties of 2,5,9,9a-tetrahydro-1H-3-benzazepine?
2,5,9,9a-tetrahydro-1H-3-benzazepine has a molecular weight of 147.22 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,9a-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 54493788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).