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

C16H26ClNO2S — CID 83169673

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine
SMILESCC(C)CCCC(C)NCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C16H26ClNO2S/c1-12(2)7-5-8-13(3)18-11-14-15(17)9-6-10-16(14)21(4,19)20/h6,9-10,12-13,18H,5,7-8,11H2,1-4H3
InChIKeyDFBYDZXIGAROTC-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.05
Rot. Bonds8

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

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine (PubChem CID 83169673) has the molecular formula C16H26ClNO2S and a molecular weight of 331.91 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine
PubChem CID83169673
Molecular FormulaC16H26ClNO2S
Molecular Weight331.91 g/mol
Exact Mass331.14
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine
SMILESCC(C)CCCC(C)NCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C16H26ClNO2S/c1-12(2)7-5-8-13(3)18-11-14-15(17)9-6-10-16(14)21(4,19)20/h6,9-10,12-13,18H,5,7-8,11H2,1-4H3
InChIKeyDFBYDZXIGAROTC-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chloro-6-methylsulfonylphenyl)methylamino]propan-1-ol
CID 114983164
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine
CID 83169880
N-[(2-chloro-6-methoxyphenyl)methyl]-6-methylheptan-2-amine
CID 104815707
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine
CID 83168346
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylpentan-2-amine
CID 83170991
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol
CID 83170203
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N,N-dimethylpropanamide
CID 83170987
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 83169413
N-(6-methylheptan-2-yl)-2-methylsulfonylaniline
CID 61472578
N-(6-methylheptan-2-yl)-3-methylsulfonylpyridin-2-amine
CID 114598753

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine (CID 83169673) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine is CC(C)CCCC(C)NCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine?
The InChIKey is DFBYDZXIGAROTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2S/c1-12(2)7-5-8-13(3)18-11-14-15(17)9-6-10-16(14)21(4,19)20/h6,9-10,12-13,18H,5,7-8,11H2,1-4H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine has a molecular weight of 331.91 g/mol, XLogP of 4.05, 8 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]-6-methylheptan-2-amine is sourced from PubChem (CID 83169673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).