N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

C17H29NO2 — CID 43770031

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCC(NCCCOCC1CCCO1)C1CC2C=CC1C2
InChIInChI=1S/C17H29NO2/c1-13(17-11-14-5-6-15(17)10-14)18-7-3-8-19-12-16-4-2-9-20-16/h5-6,13-18H,2-4,7-12H2,1H3
InChIKeyCWQQKHXOXWZZGG-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.76
Rot. Bonds8

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 43770031) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID43770031
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCC(NCCCOCC1CCCO1)C1CC2C=CC1C2
InChIInChI=1S/C17H29NO2/c1-13(17-11-14-5-6-15(17)10-14)18-7-3-8-19-12-16-4-2-9-20-16/h5-6,13-18H,2-4,7-12H2,1H3
InChIKeyCWQQKHXOXWZZGG-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 43770031) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is CC(NCCCOCC1CCCO1)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is CWQQKHXOXWZZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(17-11-14-5-6-15(17)10-14)18-7-3-8-19-12-16-4-2-9-20-16/h5-6,13-18H,2-4,7-12H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 43770031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).