N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine

C14H22ClNO2S — CID 83169880

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine
SMILESCCC(NCc1c(Cl)cccc1S(C)(=O)=O)C(C)C
InChIInChI=1S/C14H22ClNO2S/c1-5-13(10(2)3)16-9-11-12(15)7-6-8-14(11)19(4,17)18/h6-8,10,13,16H,5,9H2,1-4H3
InChIKeyTYQXRUANTOAUGJ-UHFFFAOYSA-N
MW303.85 g/mol
LogP3.27
Rot. Bonds6

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine (PubChem CID 83169880) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine
PubChem CID83169880
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine
SMILESCCC(NCc1c(Cl)cccc1S(C)(=O)=O)C(C)C
InChIInChI=1S/C14H22ClNO2S/c1-5-13(10(2)3)16-9-11-12(15)7-6-8-14(11)19(4,17)18/h6-8,10,13,16H,5,9H2,1-4H3
InChIKeyTYQXRUANTOAUGJ-UHFFFAOYSA-N
XLogP3.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylpentan-2-amine
CID 83170991
(2R)-2-[(2-chloro-6-methylsulfonylphenyl)methylamino]propan-1-ol
CID 114983164
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine
CID 83168346
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine
CID 83169673
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N,N-dimethylpropanamide
CID 83170987
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol
CID 83170203
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-ethylaniline
CID 83169174
4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
CID 83169873
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine (CID 83169880) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine is CCC(NCc1c(Cl)cccc1S(C)(=O)=O)C(C)C.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine?
The InChIKey is TYQXRUANTOAUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-5-13(10(2)3)16-9-11-12(15)7-6-8-14(11)19(4,17)18/h6-8,10,13,16H,5,9H2,1-4H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine has a molecular weight of 303.85 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine is sourced from PubChem (CID 83169880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).