N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine

C17H25NO2 — CID 57013175

IUPACN-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine
SMILESC=CC(CNCc1ccccc1)COC1CCCCO1
InChIInChI=1S/C17H25NO2/c1-2-15(14-20-17-10-6-7-11-19-17)12-18-13-16-8-4-3-5-9-16/h2-5,8-9,15,17-18H,1,6-7,10-14H2
InChIKeyROTSPSKRULUAJM-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.12
Rot. Bonds8

About N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine

N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine (PubChem CID 57013175) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine
PubChem CID57013175
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine
SMILESC=CC(CNCc1ccccc1)COC1CCCCO1
InChIInChI=1S/C17H25NO2/c1-2-15(14-20-17-10-6-7-11-19-17)12-18-13-16-8-4-3-5-9-16/h2-5,8-9,15,17-18H,1,6-7,10-14H2
InChIKeyROTSPSKRULUAJM-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine?
The IUPAC name of N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine (CID 57013175) is N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine.
What is the SMILES notation for N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine?
The canonical SMILES for N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine is C=CC(CNCc1ccccc1)COC1CCCCO1.
What is the InChIKey of N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine?
The InChIKey is ROTSPSKRULUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-15(14-20-17-10-6-7-11-19-17)12-18-13-16-8-4-3-5-9-16/h2-5,8-9,15,17-18H,1,6-7,10-14H2.
What are the key properties of N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine?
N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(oxan-2-yloxymethyl)but-3-en-1-amine is sourced from PubChem (CID 57013175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).