N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine

C12H23NO2S — CID 106230146

IUPACN-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-6-8-11(7-2)13-9-10-16(14,15)12(3,4)5/h2,11,13H,6,8-10H2,1,3-5H3
InChIKeyAJXCRWIGSOWGRA-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.59
Rot. Bonds6

About N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine

N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine (PubChem CID 106230146) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine
PubChem CID106230146
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-6-8-11(7-2)13-9-10-16(14,15)12(3,4)5/h2,11,13H,6,8-10H2,1,3-5H3
InChIKeyAJXCRWIGSOWGRA-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106226213
N-hex-1-yn-3-yldecan-1-amine
CID 106226428
N-hex-1-yn-3-yloctan-1-amine
CID 106225987
3-(hex-1-yn-3-ylamino)-N,N-dimethylpropanamide
CID 106230179
N-hex-1-yn-3-ylmethanesulfonamide
CID 106898819
1-tert-butylsulfonyl-N-propylheptan-4-amine
CID 106727136
N-(2-tert-butylsulfonylethyl)-1-methoxybutan-2-amine
CID 115889765
N-(2-methylpropyl)hex-1-yn-3-amine
CID 107234224
N-hex-1-yn-3-yl-2-propan-2-yloxyethanesulfonamide
CID 106898849
N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine
CID 106229882
N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine
CID 106353871
N-(2-tert-butylsulfonylethyl)-1-cyclopropylethanamine
CID 115677017

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine (CID 106230146) is N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine is C#CC(CCC)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine?
The InChIKey is AJXCRWIGSOWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-6-8-11(7-2)13-9-10-16(14,15)12(3,4)5/h2,11,13H,6,8-10H2,1,3-5H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine?
N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine has a molecular weight of 245.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine is sourced from PubChem (CID 106230146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).