N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine

C12H27NO2S — CID 63195970

IUPACN-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine
SMILESCCNCC(CCCS(C)(=O)=O)CC(C)C
InChIInChI=1S/C12H27NO2S/c1-5-13-10-12(9-11(2)3)7-6-8-16(4,14)15/h11-13H,5-10H2,1-4H3
InChIKeyNGEQVBNGLRASMD-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.08
Rot. Bonds9

About N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine

N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine (PubChem CID 63195970) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine
PubChem CID63195970
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine
SMILESCCNCC(CCCS(C)(=O)=O)CC(C)C
InChIInChI=1S/C12H27NO2S/c1-5-13-10-12(9-11(2)3)7-6-8-16(4,14)15/h11-13H,5-10H2,1-4H3
InChIKeyNGEQVBNGLRASMD-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 66649711
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CID 152757612
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CID 88923318
CID 88923318
CID 121538265
CID 121538265
CID 3023955
CID 3023955
CID 59452715
CID 59452715
CID 23662637
CID 23662637
CID 84677097
CID 84677097
CID 84722924
CID 84722924
CID 103983799
CID 103983799
CID 103983944
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CID 103984016
CID 103984016

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine?
The IUPAC name of N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine (CID 63195970) is N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine.
What is the SMILES notation for N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine?
The canonical SMILES for N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine is CCNCC(CCCS(C)(=O)=O)CC(C)C.
What is the InChIKey of N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine?
The InChIKey is NGEQVBNGLRASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-5-13-10-12(9-11(2)3)7-6-8-16(4,14)15/h11-13H,5-10H2,1-4H3.
What are the key properties of N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine?
N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-2-(3-methylsulfonylpropyl)pentan-1-amine is sourced from PubChem (CID 63195970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).