N-methyl-6-pentylsulfonylhexan-3-amine

C12H27NO2S — CID 107758584

IUPACN-methyl-6-pentylsulfonylhexan-3-amine
SMILESCCCCCS(=O)(=O)CCCC(CC)NC
InChIInChI=1S/C12H27NO2S/c1-4-6-7-10-16(14,15)11-8-9-12(5-2)13-3/h12-13H,4-11H2,1-3H3
InChIKeyMSAAWSGETWEQJS-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.37
Rot. Bonds10

About N-methyl-6-pentylsulfonylhexan-3-amine

N-methyl-6-pentylsulfonylhexan-3-amine (PubChem CID 107758584) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-methyl-6-pentylsulfonylhexan-3-amine.

Molecular Properties

Compound NameN-methyl-6-pentylsulfonylhexan-3-amine
PubChem CID107758584
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-methyl-6-pentylsulfonylhexan-3-amine
SMILESCCCCCS(=O)(=O)CCCC(CC)NC
InChIInChI=1S/C12H27NO2S/c1-4-6-7-10-16(14,15)11-8-9-12(5-2)13-3/h12-13H,4-11H2,1-3H3
InChIKeyMSAAWSGETWEQJS-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-methoxypropylsulfonyl)-N-methylhexan-3-amine
CID 106807839
N-methyloctadecan-3-amine
CID 150460863
N-methyldecan-3-amine
CID 60996977
5-ethylsulfonyl-N-methyl-1-methylsulfonylpentan-2-amine
CID 115646738
carbanide;N-methyltridecan-3-amine;vanadium
CID 170975865
1-octylsulfonylnonane
CID 19089492
N-methyl-1-pentylsulfonylpropan-2-amine
CID 107758535
N-ethyl-1-ethylsulfonyldecan-4-amine
CID 115865211
4-butylsulfonyl-N-methylbutan-1-amine
CID 106512531
N-methyl-1-methylsulfonyldodecan-2-amine
CID 55093567
N-methyl-1-methylsulfonylheptan-3-amine
CID 79405764
6-butoxy-N-methylhexan-3-amine
CID 61483969

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-pentylsulfonylhexan-3-amine?
The IUPAC name of N-methyl-6-pentylsulfonylhexan-3-amine (CID 107758584) is N-methyl-6-pentylsulfonylhexan-3-amine.
What is the SMILES notation for N-methyl-6-pentylsulfonylhexan-3-amine?
The canonical SMILES for N-methyl-6-pentylsulfonylhexan-3-amine is CCCCCS(=O)(=O)CCCC(CC)NC.
What is the InChIKey of N-methyl-6-pentylsulfonylhexan-3-amine?
The InChIKey is MSAAWSGETWEQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-4-6-7-10-16(14,15)11-8-9-12(5-2)13-3/h12-13H,4-11H2,1-3H3.
What are the key properties of N-methyl-6-pentylsulfonylhexan-3-amine?
N-methyl-6-pentylsulfonylhexan-3-amine has a molecular weight of 249.42 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-pentylsulfonylhexan-3-amine is sourced from PubChem (CID 107758584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).