4-(3-methyloxetan-3-yl)aniline

C10H13NO — CID 59410079

IUPAC4-(3-methyloxetan-3-yl)aniline
SMILESCC1(c2ccc(N)cc2)COC1
InChIInChI=1S/C10H13NO/c1-10(6-12-7-10)8-2-4-9(11)5-3-8/h2-5H,6-7,11H2,1H3
InChIKeyVLCQTNSZCIBOTL-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.56
Rot. Bonds1

About 4-(3-methyloxetan-3-yl)aniline

4-(3-methyloxetan-3-yl)aniline (PubChem CID 59410079) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-(3-methyloxetan-3-yl)aniline.

Molecular Properties

Compound Name4-(3-methyloxetan-3-yl)aniline
PubChem CID59410079
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name4-(3-methyloxetan-3-yl)aniline
SMILESCC1(c2ccc(N)cc2)COC1
InChIInChI=1S/C10H13NO/c1-10(6-12-7-10)8-2-4-9(11)5-3-8/h2-5H,6-7,11H2,1H3
InChIKeyVLCQTNSZCIBOTL-UHFFFAOYSA-N
XLogP1.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyloxetan-3-yl)aniline?
The IUPAC name of 4-(3-methyloxetan-3-yl)aniline (CID 59410079) is 4-(3-methyloxetan-3-yl)aniline.
What is the SMILES notation for 4-(3-methyloxetan-3-yl)aniline?
The canonical SMILES for 4-(3-methyloxetan-3-yl)aniline is CC1(c2ccc(N)cc2)COC1.
What is the InChIKey of 4-(3-methyloxetan-3-yl)aniline?
The InChIKey is VLCQTNSZCIBOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-10(6-12-7-10)8-2-4-9(11)5-3-8/h2-5H,6-7,11H2,1H3.
What are the key properties of 4-(3-methyloxetan-3-yl)aniline?
4-(3-methyloxetan-3-yl)aniline has a molecular weight of 163.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyloxetan-3-yl)aniline is sourced from PubChem (CID 59410079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).