2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline

C20H28N2 — CID 162012826

IUPAC2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline
SMILESNc1ccccc1CC1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H28N2/c21-20-4-2-1-3-18(20)11-15-7-9-22(10-8-15)14-19-13-16-5-6-17(19)12-16/h1-6,15-17,19H,7-14,21H2
InChIKeyYTRWJVRAUIQWJL-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.74
Rot. Bonds4

About 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline

2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline (PubChem CID 162012826) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline
PubChem CID162012826
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline
SMILESNc1ccccc1CC1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H28N2/c21-20-4-2-1-3-18(20)11-15-7-9-22(10-8-15)14-19-13-16-5-6-17(19)12-16/h1-6,15-17,19H,7-14,21H2
InChIKeyYTRWJVRAUIQWJL-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline (CID 162012826) is 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline is Nc1ccccc1CC1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is YTRWJVRAUIQWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c21-20-4-2-1-3-18(20)11-15-7-9-22(10-8-15)14-19-13-16-5-6-17(19)12-16/h1-6,15-17,19H,7-14,21H2.
What are the key properties of 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline?
2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline has a molecular weight of 296.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 162012826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).