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

C17H18N2 — CID 135408358

IUPACN-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine
SMILESc1ccc(C/N=C2\CCCc3ccccc3N2)cc1
InChIInChI=1S/C17H18N2/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)
InChIKeyWHHWFCQVCVMYON-UHFFFAOYSA-N
MW250.35 g/mol
LogP4.03
Rot. Bonds2

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

N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine (PubChem CID 135408358) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine.

Molecular Properties

Compound NameN-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine
PubChem CID135408358
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC NameN-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine
SMILESc1ccc(C/N=C2\CCCc3ccccc3N2)cc1
InChIInChI=1S/C17H18N2/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)
InChIKeyWHHWFCQVCVMYON-UHFFFAOYSA-N
XLogP4.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 7333
Antazoline
CID 2200
Antazoline Hydrochloride
CID 17275
Dazepinil Hydrochloride
CID 11954359
N,N'-Diphenylbenzamidine
CID 75709
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-phenylaniline
CID 44352155
1,4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,4-diazepane
CID 480186
2-Benzyl-4-quinazolinethiol
CID 806173
Dazepinil
CID 53432
2-Ethyl-3,4-dihydroquinazoline-4-thione
CID 1445344
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869
7,8,9,10,11,12,13,14,15,16-decahydroazacyclotridecino[2,1-b]quinazolin-18(6H)-imine
CID 3609939

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The IUPAC name of N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine (CID 135408358) is N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine.
What is the SMILES notation for N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The canonical SMILES for N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine is c1ccc(C/N=C2\CCCc3ccccc3N2)cc1.
What is the InChIKey of N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
The InChIKey is WHHWFCQVCVMYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/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).
What are the key properties of N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine?
N-benzyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine has a molecular weight of 250.35 g/mol, XLogP of 4.03, 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 is sourced from PubChem (CID 135408358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).