2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine

C12H25NO3S — CID 86771200

IUPAC2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
SMILESCCC(C)CNCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C12H25NO3S/c1-4-11(2)9-13-10-12(17(3,14)15)5-7-16-8-6-12/h11,13H,4-10H2,1-3H3
InChIKeyFSPCLBFVALMICQ-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.22
Rot. Bonds6

About 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine

2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine (PubChem CID 86771200) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
PubChem CID86771200
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
SMILESCCC(C)CNCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C12H25NO3S/c1-4-11(2)9-13-10-12(17(3,14)15)5-7-16-8-6-12/h11,13H,4-10H2,1-3H3
InChIKeyFSPCLBFVALMICQ-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The IUPAC name of 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine (CID 86771200) is 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The canonical SMILES for 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine is CCC(C)CNCC1(S(C)(=O)=O)CCOCC1.
What is the InChIKey of 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The InChIKey is FSPCLBFVALMICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-4-11(2)9-13-10-12(17(3,14)15)5-7-16-8-6-12/h11,13H,4-10H2,1-3H3.
What are the key properties of 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine has a molecular weight of 263.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 86771200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).