3-(oxetan-3-ylmethyl)aniline

C10H13NO — CID 129453140

IUPAC3-(oxetan-3-ylmethyl)aniline
SMILESNc1cccc(CC2COC2)c1
InChIInChI=1S/C10H13NO/c11-10-3-1-2-8(5-10)4-9-6-12-7-9/h1-3,5,9H,4,6-7,11H2
InChIKeyUVLINPIHWCBOPW-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.46
Rot. Bonds2

About 3-(oxetan-3-ylmethyl)aniline

3-(oxetan-3-ylmethyl)aniline (PubChem CID 129453140) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-(oxetan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(oxetan-3-ylmethyl)aniline
PubChem CID129453140
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-(oxetan-3-ylmethyl)aniline
SMILESNc1cccc(CC2COC2)c1
InChIInChI=1S/C10H13NO/c11-10-3-1-2-8(5-10)4-9-6-12-7-9/h1-3,5,9H,4,6-7,11H2
InChIKeyUVLINPIHWCBOPW-UHFFFAOYSA-N
XLogP1.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methoxyethyl)aniline
CID 15208917
4-(2-Methoxyethyl)aniline
CID 3020135
4-(Oxetan-3-yl)aniline
CID 68057092
2-(3-Aminophenyl)ethan-1-ol
CID 14938987
2-(Tetrahydro-2H-pyran-4-yl)aniline
CID 66520856
3-(Oxan-4-yl)aniline
CID 59325300
4-(3-Methyloxetan-3-yl)aniline
CID 59410079
4-(Oxolan-3-yl)aniline
CID 66521186
3-Cyclobutylaniline
CID 66521271
3-(Oxolan-3-yl)aniline
CID 66521316
3-(Oxetan-3-yl)aniline
CID 67958082
4-(Oxan-4-yl)-3-(trifluoromethyl)aniline
CID 130270692

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-ylmethyl)aniline?
The IUPAC name of 3-(oxetan-3-ylmethyl)aniline (CID 129453140) is 3-(oxetan-3-ylmethyl)aniline.
What is the SMILES notation for 3-(oxetan-3-ylmethyl)aniline?
The canonical SMILES for 3-(oxetan-3-ylmethyl)aniline is Nc1cccc(CC2COC2)c1.
What is the InChIKey of 3-(oxetan-3-ylmethyl)aniline?
The InChIKey is UVLINPIHWCBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c11-10-3-1-2-8(5-10)4-9-6-12-7-9/h1-3,5,9H,4,6-7,11H2.
What are the key properties of 3-(oxetan-3-ylmethyl)aniline?
3-(oxetan-3-ylmethyl)aniline has a molecular weight of 163.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-ylmethyl)aniline is sourced from PubChem (CID 129453140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).