4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine

C13H22N2O2S — CID 114178237

IUPAC4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine
SMILESCC(C)C(CCN)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-10(2)13(8-9-14)15-11-4-6-12(7-5-11)18(3,16)17/h4-7,10,13,15H,8-9,14H2,1-3H3
InChIKeyYFIGKXWVONCIAP-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.88
Rot. Bonds6

About 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine

4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine (PubChem CID 114178237) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine
PubChem CID114178237
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine
SMILESCC(C)C(CCN)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-10(2)13(8-9-14)15-11-4-6-12(7-5-11)18(3,16)17/h4-7,10,13,15H,8-9,14H2,1-3H3
InChIKeyYFIGKXWVONCIAP-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

4-[(1-amino-4-methylpentan-3-yl)amino]benzenesulfonamide
CID 106357642
4-[(1-amino-4-methylpentan-3-yl)amino]-N-cyclopropylbenzenesulfonamide
CID 106357515
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671
1-cyclopropyl-N-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 65193383
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzenesulfonamide
CID 61480429
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline
CID 113412314
(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
CID 79246558
N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
CID 65029284
N-(1-amino-4-methylpentan-3-yl)-3,4-difluorobenzenesulfonamide
CID 106357386

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine?
The IUPAC name of 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine (CID 114178237) is 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine is CC(C)C(CCN)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine?
The InChIKey is YFIGKXWVONCIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(2)13(8-9-14)15-11-4-6-12(7-5-11)18(3,16)17/h4-7,10,13,15H,8-9,14H2,1-3H3.
What are the key properties of 4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine?
4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-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-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine is sourced from PubChem (CID 114178237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).