N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline

C16H21NO — CID 43766014

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)C2CC3C=CC2C3)cc1
InChIInChI=1S/C16H21NO/c1-11(16-10-12-3-4-13(16)9-12)17-14-5-7-15(18-2)8-6-14/h3-8,11-13,16-17H,9-10H2,1-2H3
InChIKeyIUNYIXCUJHAQLV-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.71
Rot. Bonds4

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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline (PubChem CID 43766014) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline
PubChem CID43766014
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)C2CC3C=CC2C3)cc1
InChIInChI=1S/C16H21NO/c1-11(16-10-12-3-4-13(16)9-12)17-14-5-7-15(18-2)8-6-14/h3-8,11-13,16-17H,9-10H2,1-2H3
InChIKeyIUNYIXCUJHAQLV-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoroaniline
CID 43762976
4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-N-methylbenzenesulfonamide
CID 43790318
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline
CID 43782392
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline
CID 43768990
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-(1,3,4-oxadiazol-2-yl)aniline
CID 43770525
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methoxy-5-methylaniline
CID 43761121
N-[(1R)-1-cyclohexylethyl]-4-methoxyaniline
CID 101388874
(1R,4R,5R)-5-(4-methoxyphenyl)bicyclo[2.2.1]hept-2-ene
CID 102014475
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 43782808
6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43767741
(1R)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371542
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-propan-2-ylphenyl)ethyl]ethanamine
CID 43784498

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline (CID 43766014) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline is COc1ccc(NC(C)C2CC3C=CC2C3)cc1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline?
The InChIKey is IUNYIXCUJHAQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-11(16-10-12-3-4-13(16)9-12)17-14-5-7-15(18-2)8-6-14/h3-8,11-13,16-17H,9-10H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline has a molecular weight of 243.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline is sourced from PubChem (CID 43766014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).