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

C14H19NO2 — CID 105493043

IUPAC3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid
SMILESCN1CCCc2c(CCC(=O)O)cccc2C1
InChIInChI=1S/C14H19NO2/c1-15-9-3-6-13-11(7-8-14(16)17)4-2-5-12(13)10-15/h2,4-5H,3,6-10H2,1H3,(H,16,17)
InChIKeyFYXATDAWFBGYPY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.08
Rot. Bonds3

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

3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid (PubChem CID 105493043) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid
PubChem CID105493043
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid
SMILESCN1CCCc2c(CCC(=O)O)cccc2C1
InChIInChI=1S/C14H19NO2/c1-15-9-3-6-13-11(7-8-14(16)17)4-2-5-12(13)10-15/h2,4-5H,3,6-10H2,1H3,(H,16,17)
InChIKeyFYXATDAWFBGYPY-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid
CID 105474158
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CID 12646162
3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid
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3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
2-(2,3-dihydro-1H-inden-4-yl)acetic acid
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1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)propan-2-ol
CID 105457923
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
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3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid
CID 82389702
3-[1-(2-methylpropyl)-2,3-dihydroindol-7-yl]propanoic acid
CID 115105715
3-(1-cyclohexyl-2,3-dihydroindol-7-yl)propanoic acid
CID 117118529
1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104959
3-[2-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 115005802

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid (CID 105493043) is 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid is CN1CCCc2c(CCC(=O)O)cccc2C1.
What is the InChIKey of 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid?
The InChIKey is FYXATDAWFBGYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-9-3-6-13-11(7-8-14(16)17)4-2-5-12(13)10-15/h2,4-5H,3,6-10H2,1H3,(H,16,17).
What are the key properties of 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid?
3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-6-yl)propanoic acid is sourced from PubChem (CID 105493043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).