2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid

C12H15NO2 — CID 54461030

IUPAC2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1CCCc2ccccc2C1
InChIInChI=1S/C12H15NO2/c14-12(15)9-13-7-3-6-10-4-1-2-5-11(10)8-13/h1-2,4-5H,3,6-9H2,(H,14,15)
InChIKeyXBQCJSMXXZAQSR-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.52
Rot. Bonds2

About 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid

2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid (PubChem CID 54461030) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
PubChem CID54461030
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1CCCc2ccccc2C1
InChIInChI=1S/C12H15NO2/c14-12(15)9-13-7-3-6-10-4-1-2-5-11(10)8-13/h1-2,4-5H,3,6-9H2,(H,14,15)
InChIKeyXBQCJSMXXZAQSR-UHFFFAOYSA-N
XLogP1.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
CID 63152667
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63573779
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
1-(5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153150
1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153181
2-(3-oxopiperidin-1-yl)acetic acid
CID 13171985
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 103484454
6-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyridine-2-carboxylic acid
CID 106904161
2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
CID 70231632
2-amino-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 55165611
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid (CID 54461030) is 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid is O=C(O)CN1CCCc2ccccc2C1.
What is the InChIKey of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid?
The InChIKey is XBQCJSMXXZAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)9-13-7-3-6-10-4-1-2-5-11(10)8-13/h1-2,4-5H,3,6-9H2,(H,14,15).
What are the key properties of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid?
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid has a molecular weight of 205.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid is sourced from PubChem (CID 54461030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).