3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline

C13H19NO2 — CID 82833864

IUPAC3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCOc1cccc(NCC2CCC(C)O2)c1
InChIInChI=1S/C13H19NO2/c1-10-6-7-13(16-10)9-14-11-4-3-5-12(8-11)15-2/h3-5,8,10,13-14H,6-7,9H2,1-2H3
InChIKeyNTKKCVLALGERKL-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.67
Rot. Bonds4

About 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline

3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline (PubChem CID 82833864) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline
PubChem CID82833864
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCOc1cccc(NCC2CCC(C)O2)c1
InChIInChI=1S/C13H19NO2/c1-10-6-7-13(16-10)9-14-11-4-3-5-12(8-11)15-2/h3-5,8,10,13-14H,6-7,9H2,1-2H3
InChIKeyNTKKCVLALGERKL-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline?
The IUPAC name of 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline (CID 82833864) is 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline.
What is the SMILES notation for 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline?
The canonical SMILES for 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline is COc1cccc(NCC2CCC(C)O2)c1.
What is the InChIKey of 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline?
The InChIKey is NTKKCVLALGERKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-6-7-13(16-10)9-14-11-4-3-5-12(8-11)15-2/h3-5,8,10,13-14H,6-7,9H2,1-2H3.
What are the key properties of 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline?
3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline has a molecular weight of 221.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(5-methyloxolan-2-yl)methyl]aniline is sourced from PubChem (CID 82833864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).