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

C16H27NO2 — CID 43226146

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESC1=CC2CC1CC2CNCCCOCC1CCCO1
InChIInChI=1S/C16H27NO2/c1-3-16(19-8-1)12-18-7-2-6-17-11-15-10-13-4-5-14(15)9-13/h4-5,13-17H,1-3,6-12H2
InChIKeyZLTMVECTCRKIBS-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.37
Rot. Bonds8

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 43226146) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID43226146
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESC1=CC2CC1CC2CNCCCOCC1CCCO1
InChIInChI=1S/C16H27NO2/c1-3-16(19-8-1)12-18-7-2-6-17-11-15-10-13-4-5-14(15)9-13/h4-5,13-17H,1-3,6-12H2
InChIKeyZLTMVECTCRKIBS-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.37
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-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 43226146) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine is C1=CC2CC1CC2CNCCCOCC1CCCO1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is ZLTMVECTCRKIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-16(19-8-1)12-18-7-2-6-17-11-15-10-13-4-5-14(15)9-13/h4-5,13-17H,1-3,6-12H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 43226146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).