3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine

C15H23N — CID 86055539

IUPAC3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCC(CC)N1CCc2ccccc2CC1
InChIInChI=1S/C15H23N/c1-3-15(4-2)16-11-9-13-7-5-6-8-14(13)10-12-16/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyQAMBXZDIGVTGCZ-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.28
Rot. Bonds3

About 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine

3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 86055539) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID86055539
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCC(CC)N1CCc2ccccc2CC1
InChIInChI=1S/C15H23N/c1-3-15(4-2)16-11-9-13-7-5-6-8-14(13)10-12-16/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyQAMBXZDIGVTGCZ-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-amine
CID 16783013
4-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]phenol
CID 82966219
N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentyl]cyclopropanamine
CID 83054427
2-(3,4-dihydro-1H-isoquinolin-2-yl)octan-1-amine
CID 43130422
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpentan-1-amine
CID 83042404
1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
CID 110919848
2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863
2-(1,3-dihydroisoindol-2-yl)butan-1-ol
CID 53397875
2-(1-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522370
2-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)butan-1-amine
CID 65232676

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 86055539) is 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine is CCC(CC)N1CCc2ccccc2CC1.
What is the InChIKey of 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QAMBXZDIGVTGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-3-15(4-2)16-11-9-13-7-5-6-8-14(13)10-12-16/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 217.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 86055539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).