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

C19H27N — CID 43769731

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline
SMILESCCCCc1ccc(NC(C)C2CC3C=CC2C3)cc1
InChIInChI=1S/C19H27N/c1-3-4-5-15-7-10-18(11-8-15)20-14(2)19-13-16-6-9-17(19)12-16/h6-11,14,16-17,19-20H,3-5,12-13H2,1-2H3
InChIKeyBCZPRPJTUOJUNN-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.04
Rot. Bonds6

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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline (PubChem CID 43769731) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline
PubChem CID43769731
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline
SMILESCCCCc1ccc(NC(C)C2CC3C=CC2C3)cc1
InChIInChI=1S/C19H27N/c1-3-4-5-15-7-10-18(11-8-15)20-14(2)19-13-16-6-9-17(19)12-16/h6-11,14,16-17,19-20H,3-5,12-13H2,1-2H3
InChIKeyBCZPRPJTUOJUNN-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline (CID 43769731) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline is CCCCc1ccc(NC(C)C2CC3C=CC2C3)cc1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline?
The InChIKey is BCZPRPJTUOJUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-3-4-5-15-7-10-18(11-8-15)20-14(2)19-13-16-6-9-17(19)12-16/h6-11,14,16-17,19-20H,3-5,12-13H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline has a molecular weight of 269.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-butylaniline is sourced from PubChem (CID 43769731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).