2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid

C13H17NO2 — CID 119994270

IUPAC2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
SMILESO=C(O)CN1CCCCCc2ccccc21
InChIInChI=1S/C13H17NO2/c15-13(16)10-14-9-5-1-2-6-11-7-3-4-8-12(11)14/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16)
InChIKeyAIVQTMWMCGYTQU-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.30
Rot. Bonds2

About 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid

2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid (PubChem CID 119994270) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
PubChem CID119994270
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
SMILESO=C(O)CN1CCCCCc2ccccc21
InChIInChI=1S/C13H17NO2/c15-13(16)10-14-9-5-1-2-6-11-7-3-4-8-12(11)14/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16)
InChIKeyAIVQTMWMCGYTQU-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
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-(azepan-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 109033505
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid?
The IUPAC name of 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid (CID 119994270) is 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid?
The canonical SMILES for 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid is O=C(O)CN1CCCCCc2ccccc21.
What is the InChIKey of 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid?
The InChIKey is AIVQTMWMCGYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)10-14-9-5-1-2-6-11-7-3-4-8-12(11)14/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16).
What are the key properties of 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid?
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid has a molecular weight of 219.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid is sourced from PubChem (CID 119994270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).