4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine

C12H25NO3S — CID 106513606

IUPAC4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H25NO3S/c1-11(2)13-7-3-4-9-17(14,15)10-12-6-5-8-16-12/h11-13H,3-10H2,1-2H3
InChIKeySQRVOGKJDRDUCR-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.36
Rot. Bonds8

About 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine

4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine (PubChem CID 106513606) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
PubChem CID106513606
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H25NO3S/c1-11(2)13-7-3-4-9-17(14,15)10-12-6-5-8-16-12/h11-13H,3-10H2,1-2H3
InChIKeySQRVOGKJDRDUCR-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.36
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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Related Compounds

5-(oxolan-2-ylmethylsulfonyl)-N-propylpentan-2-amine
CID 106496039
N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine
CID 106513565
5-(oxolan-2-yl)-N-propan-2-ylpentan-1-amine
CID 65166491
2-[(5-bromo-3-methylpentyl)sulfonylmethyl]oxolane
CID 106493722
N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cycloheptanamine
CID 106513640
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine
CID 106513636
N-(2-ethylsulfonylethyl)-1-(oxolan-2-yl)propan-2-amine
CID 115716501
2-butoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]ethanamine
CID 106513585
2-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cyclohexan-1-amine
CID 106513603
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335
2-methyl-3-(oxolan-2-ylmethylsulfonyl)propan-1-amine
CID 81202083
N-[[5-(oxolan-2-ylmethylsulfonylmethyl)furan-2-yl]methyl]propan-2-amine
CID 106495988

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine (CID 106513606) is 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCS(=O)(=O)CC1CCCO1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine?
The InChIKey is SQRVOGKJDRDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2)13-7-3-4-9-17(14,15)10-12-6-5-8-16-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine?
4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine has a molecular weight of 263.40 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 106513606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).