4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine

C13H22N2O2S — CID 107159362

IUPAC4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
SMILESCC(C)CC(N)CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H22N2O2S/c1-10(2)8-11(14)9-15-12-6-4-5-7-13(12)18(3,16)17/h4-7,10-11,15H,8-9,14H2,1-3H3
InChIKeyHWLGCXJZAGZNDS-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.88
Rot. Bonds6

About 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine

4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine (PubChem CID 107159362) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
PubChem CID107159362
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
SMILESCC(C)CC(N)CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H22N2O2S/c1-10(2)8-11(14)9-15-12-6-4-5-7-13(12)18(3,16)17/h4-7,10-11,15H,8-9,14H2,1-3H3
InChIKeyHWLGCXJZAGZNDS-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline
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N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
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N'-(2-methylsulfonylphenyl)propane-1,3-diamine
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2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
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N-(2-amino-4-methylpentyl)-3-chloro-2-methylbenzenesulfonamide
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2,4-dimethyl-2-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine?
The IUPAC name of 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine (CID 107159362) is 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine is CC(C)CC(N)CNc1ccccc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine?
The InChIKey is HWLGCXJZAGZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(2)8-11(14)9-15-12-6-4-5-7-13(12)18(3,16)17/h4-7,10-11,15H,8-9,14H2,1-3H3.
What are the key properties of 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine?
4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine has a molecular weight of 270.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine is sourced from PubChem (CID 107159362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).