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

C12H15NO2 — CID 54483331

IUPAC2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
SMILESO=C(O)CN1CCCCc2ccccc21
InChIInChI=1S/C12H15NO2/c14-12(15)9-13-8-4-3-6-10-5-1-2-7-11(10)13/h1-2,5,7H,3-4,6,8-9H2,(H,14,15)
InChIKeyXQODYRRWGVPXTI-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.91
Rot. Bonds2

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

2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid (PubChem CID 54483331) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
PubChem CID54483331
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
SMILESO=C(O)CN1CCCCc2ccccc21
InChIInChI=1S/C12H15NO2/c14-12(15)9-13-8-4-3-6-10-5-1-2-7-11(10)13/h1-2,5,7H,3-4,6,8-9H2,(H,14,15)
InChIKeyXQODYRRWGVPXTI-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
2-(3,4-dihydro-2H-quinolin-1-yl)acetohydrazide
CID 2327118
fluoro 2-(3,4-dihydro-2H-quinolin-1-yl)acetate
CID 145056467
(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid
CID 55236328
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77074124
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051050
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507115
ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 103484512
2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77101677
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 9329012

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid (CID 54483331) is 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid is O=C(O)CN1CCCCc2ccccc21.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid?
The InChIKey is XQODYRRWGVPXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)9-13-8-4-3-6-10-5-1-2-7-11(10)13/h1-2,5,7H,3-4,6,8-9H2,(H,14,15).
What are the key properties of 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid?
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid has a molecular weight of 205.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid is sourced from PubChem (CID 54483331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).