4,5,5a,9a-tetrahydro-1H-2-benzazepine

C10H13N — CID 54443574

IUPAC4,5,5a,9a-tetrahydro-1H-2-benzazepine
SMILESC1=CC2CCC=NCC2C=C1
InChIInChI=1S/C10H13N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-2,4-5,7,9-10H,3,6,8H2
InChIKeyWPWDMWBFBQVCOO-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.21
Rot. Bonds

About 4,5,5a,9a-tetrahydro-1H-2-benzazepine

4,5,5a,9a-tetrahydro-1H-2-benzazepine (PubChem CID 54443574) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 4,5,5a,9a-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name4,5,5a,9a-tetrahydro-1H-2-benzazepine
PubChem CID54443574
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name4,5,5a,9a-tetrahydro-1H-2-benzazepine
SMILESC1=CC2CCC=NCC2C=C1
InChIInChI=1S/C10H13N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-2,4-5,7,9-10H,3,6,8H2
InChIKeyWPWDMWBFBQVCOO-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,5a,9a-tetrahydro-1H-2-benzazepine?
The IUPAC name of 4,5,5a,9a-tetrahydro-1H-2-benzazepine (CID 54443574) is 4,5,5a,9a-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 4,5,5a,9a-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 4,5,5a,9a-tetrahydro-1H-2-benzazepine is C1=CC2CCC=NCC2C=C1.
What is the InChIKey of 4,5,5a,9a-tetrahydro-1H-2-benzazepine?
The InChIKey is WPWDMWBFBQVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-2,4-5,7,9-10H,3,6,8H2.
What are the key properties of 4,5,5a,9a-tetrahydro-1H-2-benzazepine?
4,5,5a,9a-tetrahydro-1H-2-benzazepine has a molecular weight of 147.22 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,9a-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 54443574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).