3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid

C13H17NO2 — CID 105474158

IUPAC3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid
SMILESO=C(O)CCc1cccc2c1CCCNC2
InChIInChI=1S/C13H17NO2/c15-13(16)7-6-10-3-1-4-11-9-14-8-2-5-12(10)11/h1,3-4,14H,2,5-9H2,(H,15,16)
InChIKeyXTRWQBFKUKLTDE-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.74
Rot. Bonds3

About 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid

3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid (PubChem CID 105474158) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid
PubChem CID105474158
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid
SMILESO=C(O)CCc1cccc2c1CCCNC2
InChIInChI=1S/C13H17NO2/c15-13(16)7-6-10-3-1-4-11-9-14-8-2-5-12(10)11/h1,3-4,14H,2,5-9H2,(H,15,16)
InChIKeyXTRWQBFKUKLTDE-UHFFFAOYSA-N
XLogP1.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propanamide
CID 115105046
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one
CID 115105051
3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid
CID 105493043
5-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanoic acid
CID 12646162
3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-ol
CID 105445306
N-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propanamide
CID 115104961
2-(2,3-dihydro-1H-inden-4-yl)acetic acid
CID 15212214
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104956
N-methyl-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propanamide
CID 115104952
N-cyclobutyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 115104851
N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 115104862
5-nonyl-1,2,3,4-tetrahydroisoquinoline
CID 106778358

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid?
The IUPAC name of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid (CID 105474158) is 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid.
What is the SMILES notation for 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid?
The canonical SMILES for 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid is O=C(O)CCc1cccc2c1CCCNC2.
What is the InChIKey of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid?
The InChIKey is XTRWQBFKUKLTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)7-6-10-3-1-4-11-9-14-8-2-5-12(10)11/h1,3-4,14H,2,5-9H2,(H,15,16).
What are the key properties of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid?
3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid is sourced from PubChem (CID 105474158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).