N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine

C12H26ClNO2S — CID 106353871

IUPACN-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26ClNO2S/c1-10(2)11(6-7-13)14-8-9-17(15,16)12(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyKQFBKWCSZNKXJO-UHFFFAOYSA-N
MW283.87 g/mol
LogP2.44
Rot. Bonds7

About N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine

N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine (PubChem CID 106353871) has the molecular formula C12H26ClNO2S and a molecular weight of 283.87 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine
PubChem CID106353871
Molecular FormulaC12H26ClNO2S
Molecular Weight283.87 g/mol
Exact Mass283.14
IUPAC NameN-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26ClNO2S/c1-10(2)11(6-7-13)14-8-9-17(15,16)12(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyKQFBKWCSZNKXJO-UHFFFAOYSA-N
XLogP2.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.87
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-3-amine
CID 106353740
2-(2-tert-butylsulfonylethylamino)-3-methylbutan-1-ol
CID 106723969
N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine
CID 106353902
N-(2-tert-butylsulfonylethyl)-1-cyclopropylethanamine
CID 115677017
N-(2-tert-butylsulfonylethyl)hex-1-yn-3-amine
CID 106230146
3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
CID 106729211
2-(2-tert-butylsulfonylethyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 106730297
5-tert-butylsulfonyl-1-chloro-2-methylpentane
CID 106732552
N-(2-tert-butylsulfonylethyl)-1-(oxan-4-yl)ethanamine
CID 103902201
N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine
CID 103710330
N-(2-tert-butylsulfonylethyl)-1-methoxybutan-2-amine
CID 115889765
N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine
CID 106724475

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine (CID 106353871) is N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine is CC(C)C(CCCl)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine?
The InChIKey is KQFBKWCSZNKXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO2S/c1-10(2)11(6-7-13)14-8-9-17(15,16)12(3,4)5/h10-11,14H,6-9H2,1-5H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine?
N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine has a molecular weight of 283.87 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine is sourced from PubChem (CID 106353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).