N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline

C17H22N2O2 — CID 63478127

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NC(C)C2CC3C=CC2C3)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H22N2O2/c1-10-6-16(17(19(20)21)7-11(10)2)18-12(3)15-9-13-4-5-14(15)8-13/h4-7,12-15,18H,8-9H2,1-3H3
InChIKeyJPIHKBNVCMYNAL-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.22
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline (PubChem CID 63478127) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline
PubChem CID63478127
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NC(C)C2CC3C=CC2C3)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H22N2O2/c1-10-6-16(17(19(20)21)7-11(10)2)18-12(3)15-9-13-4-5-14(15)8-13/h4-7,12-15,18H,8-9H2,1-3H3
InChIKeyJPIHKBNVCMYNAL-UHFFFAOYSA-N
XLogP4.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline
CID 43781447
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43787026
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-chloro-4-methylaniline
CID 43772670
N-(1-cyclopentylethyl)-2,5-dimethyl-4-nitroaniline
CID 103144991
2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 116677616
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-2-methoxyaniline
CID 43760993
N-(1-cyclohexylethyl)-2,5-dimethyl-4-nitroaniline
CID 103145121
4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757744
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoroaniline
CID 43762976
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methyl-N-(3-methylbutan-2-yl)-3-nitrobenzamide
CID 42724673
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline
CID 43782392
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline (CID 63478127) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline is Cc1cc(NC(C)C2CC3C=CC2C3)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline?
The InChIKey is JPIHKBNVCMYNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-10-6-16(17(19(20)21)7-11(10)2)18-12(3)15-9-13-4-5-14(15)8-13/h4-7,12-15,18H,8-9H2,1-3H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline has a molecular weight of 286.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline is sourced from PubChem (CID 63478127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).