4-methyl-1-methylsulfonyl-N-propylheptan-2-amine

C12H27NO2S — CID 115601883

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

About 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine

4-methyl-1-methylsulfonyl-N-propylheptan-2-amine (PubChem CID 115601883) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine.

Molecular Properties

Compound Name4-methyl-1-methylsulfonyl-N-propylheptan-2-amine
PubChem CID115601883
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name4-methyl-1-methylsulfonyl-N-propylheptan-2-amine
SMILESCCCNC(CC(C)CCC)CS(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-5-7-11(3)9-12(13-8-6-2)10-16(4,14)15/h11-13H,5-10H2,1-4H3
InChIKeySMROLWRHSZJSIE-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

2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine
CID 115845249
5-ethylsulfonyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 115646739
1-methylsulfonyl-N-propylpent-4-yn-2-amine
CID 115601083
5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine
CID 115848596
6,6-dimethyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 114211104
1-(2-methylpropylsulfonyl)-N-propylpentan-2-amine
CID 64647016
3-ethyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 105013715
1-methylsulfonyl-N-propyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 115601465
6-ethylsulfonyl-4-methyl-N-propylhexan-2-amine
CID 106732355
5-methyl-N-(2-methylsulfonylethyl)heptan-3-amine
CID 60920928
1-(3,3-difluorocyclopentyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 114225773
1-(2-methylphenyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 62473098

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine?
The IUPAC name of 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine (CID 115601883) is 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine.
What is the SMILES notation for 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine?
The canonical SMILES for 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine is CCCNC(CC(C)CCC)CS(C)(=O)=O.
What is the InChIKey of 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine?
The InChIKey is SMROLWRHSZJSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-5-7-11(3)9-12(13-8-6-2)10-16(4,14)15/h11-13H,5-10H2,1-4H3.
What are the key properties of 4-methyl-1-methylsulfonyl-N-propylheptan-2-amine?
4-methyl-1-methylsulfonyl-N-propylheptan-2-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-1-methylsulfonyl-N-propylheptan-2-amine is sourced from PubChem (CID 115601883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).