N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine

C12H20N2O2S — CID 115201713

IUPACN-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
SMILESCNCCCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-13-9-3-4-10-14-11-5-7-12(8-6-11)17(2,15)16/h5-8,13-14H,3-4,9-10H2,1-2H3
InChIKeyJJZJWOZGKAQDBC-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.50
Rot. Bonds7

About N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine

N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine (PubChem CID 115201713) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
PubChem CID115201713
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
SMILESCNCCCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-13-9-3-4-10-14-11-5-7-12(8-6-11)17(2,15)16/h5-8,13-14H,3-4,9-10H2,1-2H3
InChIKeyJJZJWOZGKAQDBC-UHFFFAOYSA-N
XLogP1.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-N-nonylaniline
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N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
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N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54145917
N-but-3-ynyl-4-methylsulfonylaniline
CID 63654849
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
CID 43453302
N-methyl-2-(4-methylsulfonylphenyl)sulfonylethanamine
CID 64675325
4-ethylsulfonyl-N-pentylaniline
CID 43453358

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine?
The IUPAC name of N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine (CID 115201713) is N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine.
What is the SMILES notation for N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine?
The canonical SMILES for N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine is CNCCCCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine?
The InChIKey is JJZJWOZGKAQDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-13-9-3-4-10-14-11-5-7-12(8-6-11)17(2,15)16/h5-8,13-14H,3-4,9-10H2,1-2H3.
What are the key properties of N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine?
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine has a molecular weight of 256.37 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine is sourced from PubChem (CID 115201713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).