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

C17H20N2 — CID 115550495

IUPAC3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESCc1cccc(N)c1N1CCCc2ccccc2C1
InChIInChI=1S/C17H20N2/c1-13-6-4-10-16(18)17(13)19-11-5-9-14-7-2-3-8-15(14)12-19/h2-4,6-8,10H,5,9,11-12,18H2,1H3
InChIKeyGFUZZTCPXOKQLG-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.53
Rot. Bonds1

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

3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (PubChem CID 115550495) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.

Molecular Properties

Compound Name3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
PubChem CID115550495
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESCc1cccc(N)c1N1CCCc2ccccc2C1
InChIInChI=1S/C17H20N2/c1-13-6-4-10-16(18)17(13)19-11-5-9-14-7-2-3-8-15(14)12-19/h2-4,6-8,10H,5,9,11-12,18H2,1H3
InChIKeyGFUZZTCPXOKQLG-UHFFFAOYSA-N
XLogP3.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The IUPAC name of 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (CID 115550495) is 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.
What is the SMILES notation for 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The canonical SMILES for 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is Cc1cccc(N)c1N1CCCc2ccccc2C1.
What is the InChIKey of 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The InChIKey is GFUZZTCPXOKQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-13-6-4-10-16(18)17(13)19-11-5-9-14-7-2-3-8-15(14)12-19/h2-4,6-8,10H,5,9,11-12,18H2,1H3.
What are the key properties of 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline has a molecular weight of 252.36 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is sourced from PubChem (CID 115550495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).