N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine

C12H25NO4S — CID 106513565

IUPACN-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine
SMILESCOCCNCCCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H25NO4S/c1-16-9-7-13-6-2-3-10-18(14,15)11-12-5-4-8-17-12/h12-13H,2-11H2,1H3
InChIKeyAHNYXAMNBRDTBM-UHFFFAOYSA-N
MW279.40 g/mol
LogP0.60
Rot. Bonds10

About N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine

N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine (PubChem CID 106513565) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine
PubChem CID106513565
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC NameN-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine
SMILESCOCCNCCCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H25NO4S/c1-16-9-7-13-6-2-3-10-18(14,15)11-12-5-4-8-17-12/h12-13H,2-11H2,1H3
InChIKeyAHNYXAMNBRDTBM-UHFFFAOYSA-N
XLogP0.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine
CID 106513636
4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
CID 106513606
2-butoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]ethanamine
CID 106513585
N-(2-methoxyethyl)-4-(oxan-2-ylmethoxy)butan-1-amine
CID 62565418
N-(cyclohexylmethyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine
CID 106513646
5-(oxolan-2-ylmethylsulfonyl)-N-propylpentan-2-amine
CID 106496039
2-methoxy-N-[2-(oxan-2-ylmethoxy)ethyl]ethanamine
CID 62570787
1-methoxy-3-(oxolan-2-ylmethylsulfonyl)propan-2-amine
CID 107508896
N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cycloheptanamine
CID 106513640
N-(2-methoxyethyl)-2-(oxolan-2-yl)acetamide
CID 110696561
N'-ethyl-N-(2-methoxyethyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62574226
2-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cyclohexan-1-amine
CID 106513603

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine (CID 106513565) is N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine is COCCNCCCCS(=O)(=O)CC1CCCO1.
What is the InChIKey of N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine?
The InChIKey is AHNYXAMNBRDTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-16-9-7-13-6-2-3-10-18(14,15)11-12-5-4-8-17-12/h12-13H,2-11H2,1H3.
What are the key properties of N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine?
N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine has a molecular weight of 279.40 g/mol, XLogP of 0.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine is sourced from PubChem (CID 106513565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).