(3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine

C15H21NOS — CID 114603995

IUPAC(3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine
SMILESNC(c1cccc(C2CCC2)c1)C1CSCCO1
InChIInChI=1S/C15H21NOS/c16-15(14-10-18-8-7-17-14)13-6-2-5-12(9-13)11-3-1-4-11/h2,5-6,9,11,14-15H,1,3-4,7-8,10,16H2
InChIKeyZGGVJSIUORJLBT-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.09
Rot. Bonds3

About (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine

(3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine (PubChem CID 114603995) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine.

Molecular Properties

Compound Name(3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine
PubChem CID114603995
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine
SMILESNC(c1cccc(C2CCC2)c1)C1CSCCO1
InChIInChI=1S/C15H21NOS/c16-15(14-10-18-8-7-17-14)13-6-2-5-12(9-13)11-3-1-4-11/h2,5-6,9,11,14-15H,1,3-4,7-8,10,16H2
InChIKeyZGGVJSIUORJLBT-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine?
The IUPAC name of (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine (CID 114603995) is (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine.
What is the SMILES notation for (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine?
The canonical SMILES for (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine is NC(c1cccc(C2CCC2)c1)C1CSCCO1.
What is the InChIKey of (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine?
The InChIKey is ZGGVJSIUORJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c16-15(14-10-18-8-7-17-14)13-6-2-5-12(9-13)11-3-1-4-11/h2,5-6,9,11,14-15H,1,3-4,7-8,10,16H2.
What are the key properties of (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine?
(3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine has a molecular weight of 263.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine is sourced from PubChem (CID 114603995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).