N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline

C16H21NO2 — CID 43758056

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2CC3C=CC2C3)c(OC)c1
InChIInChI=1S/C16H21NO2/c1-18-14-5-6-15(16(9-14)19-2)17-10-13-8-11-3-4-12(13)7-11/h3-6,9,11-13,17H,7-8,10H2,1-2H3
InChIKeyFJXXYGLLDVSYDZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.33
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline (PubChem CID 43758056) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline
PubChem CID43758056
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2CC3C=CC2C3)c(OC)c1
InChIInChI=1S/C16H21NO2/c1-18-14-5-6-15(16(9-14)19-2)17-10-13-8-11-3-4-12(13)7-11/h3-6,9,11-13,17H,7-8,10H2,1-2H3
InChIKeyFJXXYGLLDVSYDZ-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-chloro-5-methoxyaniline
CID 55192947
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 63362740
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea
CID 118767553
(1R)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371542
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methoxybenzenesulfonamide
CID 3732053
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2,4-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42700974
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 99794235
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline
CID 82761415
methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate
CID 118785133
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)hydroxylamine
CID 13440364
N-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4-methylphenyl]acetamide
CID 43789833
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline (CID 43758056) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline is COc1ccc(NCC2CC3C=CC2C3)c(OC)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline?
The InChIKey is FJXXYGLLDVSYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-18-14-5-6-15(16(9-14)19-2)17-10-13-8-11-3-4-12(13)7-11/h3-6,9,11-13,17H,7-8,10H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline has a molecular weight of 259.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline is sourced from PubChem (CID 43758056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).