N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine

C17H18N2 — CID 135417139

IUPACN-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine
SMILESC/N=C1\Nc2ccccc2CCC1c1ccccc1
InChIInChI=1S/C17H18N2/c1-18-17-15(13-7-3-2-4-8-13)12-11-14-9-5-6-10-16(14)19-17/h2-10,15H,11-12H2,1H3,(H,18,19)
InChIKeyFVCPCHXBTBDXNO-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.86
Rot. Bonds1

About N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine

N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine (PubChem CID 135417139) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine.

Molecular Properties

Compound NameN-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine
PubChem CID135417139
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC NameN-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine
SMILESC/N=C1\Nc2ccccc2CCC1c1ccccc1
InChIInChI=1S/C17H18N2/c1-18-17-15(13-7-3-2-4-8-13)12-11-14-9-5-6-10-16(14)19-17/h2-10,15H,11-12H2,1H3,(H,18,19)
InChIKeyFVCPCHXBTBDXNO-UHFFFAOYSA-N
XLogP3.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The IUPAC name of N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine (CID 135417139) is N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine.
What is the SMILES notation for N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The canonical SMILES for N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine is C/N=C1\Nc2ccccc2CCC1c1ccccc1.
What is the InChIKey of N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The InChIKey is FVCPCHXBTBDXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-18-17-15(13-7-3-2-4-8-13)12-11-14-9-5-6-10-16(14)19-17/h2-10,15H,11-12H2,1H3,(H,18,19).
What are the key properties of N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine has a molecular weight of 250.35 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine is sourced from PubChem (CID 135417139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).