N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine

C12H21N — CID 19753053

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine
SMILESCCCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H21N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h4-5,10-13H,2-3,6-9H2,1H3
InChIKeyBSEXOBNMVGYDBZ-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.59
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine (PubChem CID 19753053) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine
PubChem CID19753053
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine
SMILESCCCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H21N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h4-5,10-13H,2-3,6-9H2,1H3
InChIKeyBSEXOBNMVGYDBZ-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine (CID 19753053) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine is CCCCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine?
The InChIKey is BSEXOBNMVGYDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h4-5,10-13H,2-3,6-9H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)butan-1-amine is sourced from PubChem (CID 19753053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).