4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine

C15H31NO4S — CID 62724977

IUPAC4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
SMILESCCCCOCCC(CNCCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO4S/c1-3-4-8-20-9-5-14(12-16-7-10-19-2)15-6-11-21(17,18)13-15/h14-16H,3-13H2,1-2H3
InChIKeyPHSURMKPNGBRDK-UHFFFAOYSA-N
MW321.48 g/mol
LogP1.48
Rot. Bonds12

About 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine

4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 62724977) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
PubChem CID62724977
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC Name4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
SMILESCCCCOCCC(CNCCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO4S/c1-3-4-8-20-9-5-14(12-16-7-10-19-2)15-6-11-21(17,18)13-15/h14-16H,3-13H2,1-2H3
InChIKeyPHSURMKPNGBRDK-UHFFFAOYSA-N
XLogP1.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 51.48
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

2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82930164
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(oxolan-2-yl)propan-1-amine
CID 62725175
2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
CID 106459418
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053129
2-(2-butoxyethyl)-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83138570
2-cyclopentyl-N-(2-methoxyethyl)octan-1-amine
CID 112570187

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine (CID 62724977) is 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine is CCCCOCCC(CNCCOC)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is PHSURMKPNGBRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4S/c1-3-4-8-20-9-5-14(12-16-7-10-19-2)15-6-11-21(17,18)13-15/h14-16H,3-13H2,1-2H3.
What are the key properties of 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine?
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 321.48 g/mol, XLogP of 1.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 62724977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).