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

C17H18N2O2 — CID 115546412

IUPAC2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1N1CCCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c18-16-13(17(20)21)8-5-10-15(16)19-11-4-3-7-12-6-1-2-9-14(12)19/h1-2,5-6,8-10H,3-4,7,11,18H2,(H,20,21)
InChIKeyRSMKLORMKNPWMB-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.44
Rot. Bonds2

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

2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid (PubChem CID 115546412) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
PubChem CID115546412
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1N1CCCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c18-16-13(17(20)21)8-5-10-15(16)19-11-4-3-7-12-6-1-2-9-14(12)19/h1-2,5-6,8-10H,3-4,7,11,18H2,(H,20,21)
InChIKeyRSMKLORMKNPWMB-UHFFFAOYSA-N
XLogP3.44
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989495
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084
4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid
CID 63537981
4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid
CID 62136292
(1R)-1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]ethanamine
CID 79009222
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide
CID 114903311
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid (CID 115546412) is 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid is Nc1c(C(=O)O)cccc1N1CCCCc2ccccc21.
What is the InChIKey of 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid?
The InChIKey is RSMKLORMKNPWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-16-13(17(20)21)8-5-10-15(16)19-11-4-3-7-12-6-1-2-9-14(12)19/h1-2,5-6,8-10H,3-4,7,11,18H2,(H,20,21).
What are the key properties of 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid?
2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid is sourced from PubChem (CID 115546412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).