N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine

C14H17ClN2 — CID 135550564

IUPACN-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine
SMILESCC1C/C(=N\Cc2ccccc2)NC2C(Cl)C12
InChIInChI=1S/C14H17ClN2/c1-9-7-11(17-14-12(9)13(14)15)16-8-10-5-3-2-4-6-10/h2-6,9,12-14H,7-8H2,1H3,(H,16,17)
InChIKeyFJJNRKQVADRTQP-UHFFFAOYSA-N
MW248.76 g/mol
LogP2.82
Rot. Bonds2

About N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine

N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine (PubChem CID 135550564) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine.

Molecular Properties

Compound NameN-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine
PubChem CID135550564
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC NameN-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine
SMILESCC1C/C(=N\Cc2ccccc2)NC2C(Cl)C12
InChIInChI=1S/C14H17ClN2/c1-9-7-11(17-14-12(9)13(14)15)16-8-10-5-3-2-4-6-10/h2-6,9,12-14H,7-8H2,1H3,(H,16,17)
InChIKeyFJJNRKQVADRTQP-UHFFFAOYSA-N
XLogP2.82
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5,7-dimethyl-2-azabicyclo[4.1.0]heptan-3-imine
CID 135839640
N-benzyl-2-methyl-2,3-dihydroinden-1-imine
CID 166437795
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
N-benzyl-1-ethyl-4-phenylimidazolidin-2-imine
CID 139018375
N-benzyl-3-trimethylsilylsulfanylcyclohexan-1-imine
CID 140768318
N-benzyl-6,7-dimethoxy-1-phenyl-2,4-dihydro-1H-isoquinolin-3-imine
CID 135704112
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
ethylbenzene;methylcyclobutane
CID 176989756
2-benzylimino-1-methylimidazolidin-4-one
CID 137219218

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine?
The IUPAC name of N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine (CID 135550564) is N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine.
What is the SMILES notation for N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine?
The canonical SMILES for N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine is CC1C/C(=N\Cc2ccccc2)NC2C(Cl)C12.
What is the InChIKey of N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine?
The InChIKey is FJJNRKQVADRTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-9-7-11(17-14-12(9)13(14)15)16-8-10-5-3-2-4-6-10/h2-6,9,12-14H,7-8H2,1H3,(H,16,17).
What are the key properties of N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine?
N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine has a molecular weight of 248.76 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-imine is sourced from PubChem (CID 135550564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).