N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride

C17H19ClN2 — CID 135417148

IUPACN-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCl.c1ccc(C/N=C2\CCCc3ccccc3N2)cc1
InChIInChI=1S/C17H18N2.ClH/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)19-17;/h1-5,7-9,11H,6,10,12-13H2,(H,18,19);1H
InChIKeyRFOCCAIJQRIFOU-UHFFFAOYSA-N
MW286.81 g/mol
LogP4.46
Rot. Bonds2

About N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride

N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (PubChem CID 135417148) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
PubChem CID135417148
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC NameN-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCl.c1ccc(C/N=C2\CCCc3ccccc3N2)cc1
InChIInChI=1S/C17H18N2.ClH/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)19-17;/h1-5,7-9,11H,6,10,12-13H2,(H,18,19);1H
InChIKeyRFOCCAIJQRIFOU-UHFFFAOYSA-N
XLogP4.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 54.46
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-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The IUPAC name of N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (CID 135417148) is N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.
What is the SMILES notation for N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The canonical SMILES for N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is Cl.c1ccc(C/N=C2\CCCc3ccccc3N2)cc1.
What is the InChIKey of N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The InChIKey is RFOCCAIJQRIFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.ClH/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)19-17;/h1-5,7-9,11H,6,10,12-13H2,(H,18,19);1H.
What are the key properties of N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride has a molecular weight of 286.81 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is sourced from PubChem (CID 135417148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).