N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine

C12H27NO2S — CID 106512908

IUPACN-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
SMILESCCCCCCNCCS(=O)(=O)CC(C)C
InChIInChI=1S/C12H27NO2S/c1-4-5-6-7-8-13-9-10-16(14,15)11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyOVQUTYIPYZQPRR-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.23
Rot. Bonds10

About N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine

N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine (PubChem CID 106512908) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
PubChem CID106512908
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
SMILESCCCCCCNCCS(=O)(=O)CC(C)C
InChIInChI=1S/C12H27NO2S/c1-4-5-6-7-8-13-9-10-16(14,15)11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyOVQUTYIPYZQPRR-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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

4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine
CID 106512953
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902
N-(2-butylsulfonylethyl)-4-methylpentan-1-amine
CID 106512538
N-(2-methylsulfonylethyl)nonan-1-amine
CID 60918921
2-(decylamino)ethanesulfonic acid
CID 13089902
N-(2-butan-2-ylsulfonylethyl)pentan-1-amine
CID 106512745
2-(pentylamino)ethanesulfonamide
CID 43551719
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine?
The IUPAC name of N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine (CID 106512908) is N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine.
What is the SMILES notation for N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine?
The canonical SMILES for N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine is CCCCCCNCCS(=O)(=O)CC(C)C.
What is the InChIKey of N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine?
The InChIKey is OVQUTYIPYZQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-4-5-6-7-8-13-9-10-16(14,15)11-12(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine?
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine is sourced from PubChem (CID 106512908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).