2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid

C12H15NO2 — CID 130118823

IUPAC2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
SMILESCN1CCC(C(=O)O)c2ccccc2C1
InChIInChI=1S/C12H15NO2/c1-13-7-6-11(12(14)15)10-5-3-2-4-9(10)8-13/h2-5,11H,6-8H2,1H3,(H,14,15)
InChIKeyZNUKJCPEGDDQDQ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.69
Rot. Bonds1

About 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid

2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid (PubChem CID 130118823) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
PubChem CID130118823
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
SMILESCN1CCC(C(=O)O)c2ccccc2C1
InChIInChI=1S/C12H15NO2/c1-13-7-6-11(12(14)15)10-5-3-2-4-9(10)8-13/h2-5,11H,6-8H2,1H3,(H,14,15)
InChIKeyZNUKJCPEGDDQDQ-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-1,3,4,5-tetrahydro-2-benzazepine
CID 58975935
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2-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
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2-methyl-5,6-diphenyl-3,4,5,6-tetrahydro-1H-2-benzazocine
CID 4067062
2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260469
2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260874
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260864
2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 105366203
2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260527
2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106727569
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid?
The IUPAC name of 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid (CID 130118823) is 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid?
The canonical SMILES for 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid is CN1CCC(C(=O)O)c2ccccc2C1.
What is the InChIKey of 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid?
The InChIKey is ZNUKJCPEGDDQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-7-6-11(12(14)15)10-5-3-2-4-9(10)8-13/h2-5,11H,6-8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid?
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid is sourced from PubChem (CID 130118823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).