N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine

C12H23N — CID 12012257

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine
SMILESCCCCNCC1CC2CCC1C2
InChIInChI=1S/C12H23N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h10-13H,2-9H2,1H3
InChIKeyNCFRDJRHFWVRND-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.81
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine

N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine (PubChem CID 12012257) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine
PubChem CID12012257
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine
SMILESCCCCNCC1CC2CCC1C2
InChIInChI=1S/C12H23N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h10-13H,2-9H2,1H3
InChIKeyNCFRDJRHFWVRND-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine (CID 12012257) is N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine is CCCCNCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine?
The InChIKey is NCFRDJRHFWVRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h10-13H,2-9H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine?
N-(2-bicyclo[2.2.1]heptanylmethyl)butan-1-amine has a molecular weight of 181.32 g/mol, XLogP of 2.81, 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]heptanylmethyl)butan-1-amine is sourced from PubChem (CID 12012257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).