4-methyl-7-methylsulfonyl-N-propylheptan-3-amine

C12H27NO2S — CID 63562509

IUPAC4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
SMILESCCCNC(CC)C(C)CCCS(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-5-9-13-12(6-2)11(3)8-7-10-16(4,14)15/h11-13H,5-10H2,1-4H3
InChIKeyHWTASMUYEGZBSC-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.23
Rot. Bonds9

About 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine

4-methyl-7-methylsulfonyl-N-propylheptan-3-amine (PubChem CID 63562509) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine.

Molecular Properties

Compound Name4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
PubChem CID63562509
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
SMILESCCCNC(CC)C(C)CCCS(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-5-9-13-12(6-2)11(3)8-7-10-16(4,14)15/h11-13H,5-10H2,1-4H3
InChIKeyHWTASMUYEGZBSC-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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

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Related Compounds

5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
CID 116720556
2-(2-methylsulfonylethylsulfanyl)-N-propylpentan-3-amine
CID 64611487
2-(2-methylsulfonylethylsulfinyl)-N-propylpentan-3-amine
CID 64659149
2-methoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 79197227
3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine
CID 64645015
1-(6-bicyclo[3.1.0]hexanyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820353
4-methyl-6-propan-2-yloxy-N-propylhexan-3-amine
CID 63560225
5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine
CID 65128638
1-cyclohexyl-1-methoxy-5-methylsulfonyl-N-propylpentan-2-amine
CID 116771861
2-ethoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 116727096
1-cyclooctyl-4-methylsulfonyl-N-propylbutan-1-amine
CID 80610576
1,1-difluoro-N-(3-methylsulfonylpropyl)propan-2-amine
CID 102869245

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine?
The IUPAC name of 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine (CID 63562509) is 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine.
What is the SMILES notation for 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine?
The canonical SMILES for 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine is CCCNC(CC)C(C)CCCS(C)(=O)=O.
What is the InChIKey of 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine?
The InChIKey is HWTASMUYEGZBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-5-9-13-12(6-2)11(3)8-7-10-16(4,14)15/h11-13H,5-10H2,1-4H3.
What are the key properties of 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine?
4-methyl-7-methylsulfonyl-N-propylheptan-3-amine has a molecular weight of 249.42 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-methylsulfonyl-N-propylheptan-3-amine is sourced from PubChem (CID 63562509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).