4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine

C12H27NO2S — CID 107757626

IUPAC4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine
SMILESCCCNCCCCS(=O)(=O)CC(C)CC
InChIInChI=1S/C12H27NO2S/c1-4-8-13-9-6-7-10-16(14,15)11-12(3)5-2/h12-13H,4-11H2,1-3H3
InChIKeyMKJWQJZDOHYGGH-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.23
Rot. Bonds10

About 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine

4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine (PubChem CID 107757626) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine
PubChem CID107757626
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine
SMILESCCCNCCCCS(=O)(=O)CC(C)CC
InChIInChI=1S/C12H27NO2S/c1-4-8-13-9-6-7-10-16(14,15)11-12(3)5-2/h12-13H,4-11H2,1-3H3
InChIKeyMKJWQJZDOHYGGH-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methylbutylsulfonyl)butyl]cyclopropanamine
CID 107757568
N-ethyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757587
N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757585
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
2-ethoxy-N-[2-(2-methylbutylsulfonyl)ethyl]ethanamine
CID 107757643
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
3-propan-2-ylsulfonyl-N-propylpropan-1-amine
CID 64675616
5-ethylsulfonyl-2-methyl-N-propylpentan-1-amine
CID 65097226
N-(2-butan-2-ylsulfonylethyl)pentan-1-amine
CID 106512745
N-(2-methylpropyl)-5-propylsulfonylpentan-1-amine
CID 106732243
7-methyl-N-propyltridecan-1-amine
CID 123278261
7-ethylsulfonyl-N-propylhept-3-en-1-amine
CID 79591067

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine?
The IUPAC name of 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine (CID 107757626) is 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine?
The canonical SMILES for 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine is CCCNCCCCS(=O)(=O)CC(C)CC.
What is the InChIKey of 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine?
The InChIKey is MKJWQJZDOHYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-4-8-13-9-6-7-10-16(14,15)11-12(3)5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine?
4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfonyl)-N-propylbutan-1-amine is sourced from PubChem (CID 107757626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).