5-methyl-2-methylsulfonyl-N-propylheptan-3-amine

C12H27NO2S — CID 115846138

IUPAC5-methyl-2-methylsulfonyl-N-propylheptan-3-amine
SMILESCCCNC(CC(C)CC)C(C)S(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-6-8-13-12(9-10(3)7-2)11(4)16(5,14)15/h10-13H,6-9H2,1-5H3
InChIKeyBCMPLIMKVHGUEO-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.22
Rot. Bonds8

About 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine

5-methyl-2-methylsulfonyl-N-propylheptan-3-amine (PubChem CID 115846138) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine.

Molecular Properties

Compound Name5-methyl-2-methylsulfonyl-N-propylheptan-3-amine
PubChem CID115846138
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name5-methyl-2-methylsulfonyl-N-propylheptan-3-amine
SMILESCCCNC(CC(C)CC)C(C)S(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-6-8-13-12(9-10(3)7-2)11(4)16(5,14)15/h10-13H,6-9H2,1-5H3
InChIKeyBCMPLIMKVHGUEO-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

3,6-dimethyl-N-propyloctan-4-amine
CID 63716674
6,6,6-trifluoro-2-methylsulfonyl-N-propylhexan-3-amine
CID 104992670
1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 104519960
4,6-dimethyl-N-propyloctan-2-amine
CID 64720545
3-ethyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 105013715
1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115848849
4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
CID 63562509
1-(1,3-diethylpyrazol-5-yl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 105001567
5-methyl-N-(2-methylsulfonylethyl)heptan-3-amine
CID 60920928
2-(4-fluorophenyl)sulfonyl-N-propylpentan-3-amine
CID 64640406
2-(2-methoxyethylsulfonyl)-N-propylpentan-3-amine
CID 64647490
3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine
CID 64645015

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine?
The IUPAC name of 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine (CID 115846138) is 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine.
What is the SMILES notation for 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine?
The canonical SMILES for 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine is CCCNC(CC(C)CC)C(C)S(C)(=O)=O.
What is the InChIKey of 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine?
The InChIKey is BCMPLIMKVHGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-6-8-13-12(9-10(3)7-2)11(4)16(5,14)15/h10-13H,6-9H2,1-5H3.
What are the key properties of 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine?
5-methyl-2-methylsulfonyl-N-propylheptan-3-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 5-methyl-2-methylsulfonyl-N-propylheptan-3-amine is sourced from PubChem (CID 115846138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).