2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol

C14H22ClNO3S — CID 83170203

IUPAC2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C14H22ClNO3S/c1-10(2)7-11(9-17)16-8-12-13(15)5-4-6-14(12)20(3,18)19/h4-6,10-11,16-17H,7-9H2,1-3H3
InChIKeyZRDUZZWLJSUMIB-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.24
Rot. Bonds7

About 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol

2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 83170203) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol
PubChem CID83170203
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C14H22ClNO3S/c1-10(2)7-11(9-17)16-8-12-13(15)5-4-6-14(12)20(3,18)19/h4-6,10-11,16-17H,7-9H2,1-3H3
InChIKeyZRDUZZWLJSUMIB-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chloro-6-methylsulfonylphenyl)methylamino]propan-1-ol
CID 114983164
2-[(2-chloro-6-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 113456327
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine
CID 83169880
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine
CID 83169673
(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]-N,N-dimethylpropanamide
CID 83170987
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 83169413
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 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol (CID 83170203) is 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol is CC(C)CC(CO)NCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is ZRDUZZWLJSUMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-10(2)7-11(9-17)16-8-12-13(15)5-4-6-14(12)20(3,18)19/h4-6,10-11,16-17H,7-9H2,1-3H3.
What are the key properties of 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol?
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol has a molecular weight of 319.85 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 83170203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).