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

C12H15NO2 — CID 83882436

IUPAC3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
SMILESCN1CCc2ccccc2CC1C(=O)O
InChIInChI=1S/C12H15NO2/c1-13-7-6-9-4-2-3-5-10(9)8-11(13)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)
InChIKeyYKPXLVKRDMIDRN-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.17
Rot. Bonds1

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

3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid (PubChem CID 83882436) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
PubChem CID83882436
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
SMILESCN1CCc2ccccc2CC1C(=O)O
InChIInChI=1S/C12H15NO2/c1-13-7-6-9-4-2-3-5-10(9)8-11(13)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)
InChIKeyYKPXLVKRDMIDRN-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
CID 83898641
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 169430279
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
1-(2,3-dihydro-1H-indene-2-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 106892485
1-(2,3-dihydro-1H-indene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106892310
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
(3R)-2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62944005
(2S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712535

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
The IUPAC name of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid (CID 83882436) is 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
The canonical SMILES for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid is CN1CCc2ccccc2CC1C(=O)O.
What is the InChIKey of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
The InChIKey is YKPXLVKRDMIDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-7-6-9-4-2-3-5-10(9)8-11(13)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid is sourced from PubChem (CID 83882436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).