4,5,5a,9a-tetrahydro-3H-1-benzazepine

C10H13N — CID 54378898

IUPAC4,5,5a,9a-tetrahydro-3H-1-benzazepine
SMILESC1=CC2CCCC=NC2C=C1
InChIInChI=1S/C10H13N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7-10H,3-4,6H2
InChIKeyUYNCRCSGZKFVPG-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.35
Rot. Bonds

About 4,5,5a,9a-tetrahydro-3H-1-benzazepine

4,5,5a,9a-tetrahydro-3H-1-benzazepine (PubChem CID 54378898) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 4,5,5a,9a-tetrahydro-3H-1-benzazepine.

Molecular Properties

Compound Name4,5,5a,9a-tetrahydro-3H-1-benzazepine
PubChem CID54378898
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name4,5,5a,9a-tetrahydro-3H-1-benzazepine
SMILESC1=CC2CCCC=NC2C=C1
InChIInChI=1S/C10H13N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7-10H,3-4,6H2
InChIKeyUYNCRCSGZKFVPG-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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Related Compounds

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CID 12471325
3-ethyl-5-fluoro-3a,7a-dihydro-3H-indole
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4-Azatricyclo[9.4.0.03,8]pentadeca-1,4,6,10,12,14-hexaene
CID 18187422
N-cyclohexyl-1-[(4Z)-cyclooct-4-en-1-yl]methanimine
CID 23391679
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
5a,9a-dihydro-3H-1-benzazepine
CID 53875240
4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
CID 54068551
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
2-Cycloheptyl-2,5-dihydropyridine
CID 54266406

Frequently Asked Questions

What is the IUPAC name of 4,5,5a,9a-tetrahydro-3H-1-benzazepine?
The IUPAC name of 4,5,5a,9a-tetrahydro-3H-1-benzazepine (CID 54378898) is 4,5,5a,9a-tetrahydro-3H-1-benzazepine.
What is the SMILES notation for 4,5,5a,9a-tetrahydro-3H-1-benzazepine?
The canonical SMILES for 4,5,5a,9a-tetrahydro-3H-1-benzazepine is C1=CC2CCCC=NC2C=C1.
What is the InChIKey of 4,5,5a,9a-tetrahydro-3H-1-benzazepine?
The InChIKey is UYNCRCSGZKFVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7-10H,3-4,6H2.
What are the key properties of 4,5,5a,9a-tetrahydro-3H-1-benzazepine?
4,5,5a,9a-tetrahydro-3H-1-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 4,5,5a,9a-tetrahydro-3H-1-benzazepine is sourced from PubChem (CID 54378898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).