4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine

C12H27NO2S — CID 107759127

IUPAC4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C12H27NO2S/c1-6-8-13-11(4)7-9-16(14,15)12(5)10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyIFYHUVCKQSGZNC-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.22
Rot. Bonds8

About 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine

4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine (PubChem CID 107759127) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine
PubChem CID107759127
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C12H27NO2S/c1-6-8-13-11(4)7-9-16(14,15)12(5)10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyIFYHUVCKQSGZNC-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-ethylsulfonyl-N-propylheptan-2-amine
CID 65096990
N-[2-(3-methylbutan-2-ylsulfonyl)ethyl]butan-1-amine
CID 107757362
6-ethylsulfonyl-4-methyl-N-propylhexan-2-amine
CID 106732355
1-(3-methylbutylsulfonyl)-N-propylpropan-2-amine
CID 107760352
3-(octylamino)butane-1-sulfonic acid
CID 146216450
N-(3-ethylsulfonylpropyl)pentan-2-amine
CID 65093932
3-(2-methoxyethylsulfonyl)-N-propylbutan-2-amine
CID 64646533
N-propylnonan-2-amine
CID 43129664
N-(3-ethylsulfonylpropyl)heptan-2-amine
CID 65093312
4-methylsulfinyl-N-propylbutan-2-amine
CID 64657042
N-(2-ethylsulfonylethyl)-5-methylhexan-2-amine
CID 63926903
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine?
The IUPAC name of 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine (CID 107759127) is 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine.
What is the SMILES notation for 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine?
The canonical SMILES for 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine is CCCNC(C)CCS(=O)(=O)C(C)C(C)C.
What is the InChIKey of 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine?
The InChIKey is IFYHUVCKQSGZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-6-8-13-11(4)7-9-16(14,15)12(5)10(2)3/h10-13H,6-9H2,1-5H3.
What are the key properties of 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine?
4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine has a molecular weight of 249.42 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine is sourced from PubChem (CID 107759127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).