5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline

C17H19FN2 — CID 103590451

IUPAC5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline
SMILESCc1cc(N2CCc3ccccc3CC2)c(N)cc1F
InChIInChI=1S/C17H19FN2/c1-12-10-17(16(19)11-15(12)18)20-8-6-13-4-2-3-5-14(13)7-9-20/h2-5,10-11H,6-9,19H2,1H3
InChIKeyBMULSQAKBMYHHP-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.32
Rot. Bonds1

About 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline

5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline (PubChem CID 103590451) has the molecular formula C17H19FN2 and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline
PubChem CID103590451
Molecular FormulaC17H19FN2
Molecular Weight270.35 g/mol
Exact Mass270.15
IUPAC Name5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline
SMILESCc1cc(N2CCc3ccccc3CC2)c(N)cc1F
InChIInChI=1S/C17H19FN2/c1-12-10-17(16(19)11-15(12)18)20-8-6-13-4-2-3-5-14(13)7-9-20/h2-5,10-11H,6-9,19H2,1H3
InChIKeyBMULSQAKBMYHHP-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-5-fluoro-4-methylaniline
CID 103589726
5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 103590507
2-(4,4-diethylpiperidin-1-yl)-5-fluoro-4-methylaniline
CID 103590369
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-fluoro-4-methylaniline
CID 103590336
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-fluoro-4-methylaniline
CID 103590157
4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 116735912
5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 103590404
[2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methanamine
CID 79516544
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084019

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline?
The IUPAC name of 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline (CID 103590451) is 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline is Cc1cc(N2CCc3ccccc3CC2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline?
The InChIKey is BMULSQAKBMYHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2/c1-12-10-17(16(19)11-15(12)18)20-8-6-13-4-2-3-5-14(13)7-9-20/h2-5,10-11H,6-9,19H2,1H3.
What are the key properties of 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline?
5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline has a molecular weight of 270.35 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline is sourced from PubChem (CID 103590451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).