2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine

C14H21NO — CID 116869633

IUPAC2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine
SMILESCNCCC1(c2ccc(C)c(C)c2)COC1
InChIInChI=1S/C14H21NO/c1-11-4-5-13(8-12(11)2)14(6-7-15-3)9-16-10-14/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyNQVIHYBGKDMVGI-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine

2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine (PubChem CID 116869633) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine
PubChem CID116869633
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine
SMILESCNCCC1(c2ccc(C)c(C)c2)COC1
InChIInChI=1S/C14H21NO/c1-11-4-5-13(8-12(11)2)14(6-7-15-3)9-16-10-14/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyNQVIHYBGKDMVGI-UHFFFAOYSA-N
XLogP2.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine (CID 116869633) is 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine is CNCCC1(c2ccc(C)c(C)c2)COC1.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine?
The InChIKey is NQVIHYBGKDMVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11-4-5-13(8-12(11)2)14(6-7-15-3)9-16-10-14/h4-5,8,15H,6-7,9-10H2,1-3H3.
What are the key properties of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine?
2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine has a molecular weight of 219.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine is sourced from PubChem (CID 116869633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).