1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine

C16H31NO — CID 54955930

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
SMILESCC(C)CCOCCNC(C)C1CC2CCC1C2
InChIInChI=1S/C16H31NO/c1-12(2)6-8-18-9-7-17-13(3)16-11-14-4-5-15(16)10-14/h12-17H,4-11H2,1-3H3
InChIKeyCBLIYLQHISFLLM-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.46
Rot. Bonds8

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine (PubChem CID 54955930) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
PubChem CID54955930
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
SMILESCC(C)CCOCCNC(C)C1CC2CCC1C2
InChIInChI=1S/C16H31NO/c1-12(2)6-8-18-9-7-17-13(3)16-11-14-4-5-15(16)10-14/h12-17H,4-11H2,1-3H3
InChIKeyCBLIYLQHISFLLM-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine (CID 54955930) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine is CC(C)CCOCCNC(C)C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine?
The InChIKey is CBLIYLQHISFLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-12(2)6-8-18-9-7-17-13(3)16-11-14-4-5-15(16)10-14/h12-17H,4-11H2,1-3H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine has a molecular weight of 253.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine is sourced from PubChem (CID 54955930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).