3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine

C13H27NO3S — CID 86804354

IUPAC3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO3S/c1-12(2,3)5-8-14-11-13(18(4,15)16)6-9-17-10-7-13/h14H,5-11H2,1-4H3
InChIKeyPVFOCTDHWYEYNL-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.61
Rot. Bonds5

About 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine

3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine (PubChem CID 86804354) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
PubChem CID86804354
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C13H27NO3S/c1-12(2,3)5-8-14-11-13(18(4,15)16)6-9-17-10-7-13/h14H,5-11H2,1-4H3
InChIKeyPVFOCTDHWYEYNL-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine (CID 86804354) is 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine is CC(C)(C)CCNCC1(S(C)(=O)=O)CCOCC1.
What is the InChIKey of 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
The InChIKey is PVFOCTDHWYEYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-12(2,3)5-8-14-11-13(18(4,15)16)6-9-17-10-7-13/h14H,5-11H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine?
3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 86804354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).