1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine

C18H24N2O2S — CID 133452642

IUPAC1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine
SMILESCC(CN(C)Cc1ccccc1)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24N2O2S/c1-15(13-20(2)14-16-7-5-4-6-8-16)19-17-9-11-18(12-10-17)23(3,21)22/h4-12,15,19H,13-14H2,1-3H3
InChIKeyRUJKGPCMAYKFCX-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.02
Rot. Bonds7

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

1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine (PubChem CID 133452642) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine
PubChem CID133452642
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine
SMILESCC(CN(C)Cc1ccccc1)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24N2O2S/c1-15(13-20(2)14-16-7-5-4-6-8-16)19-17-9-11-18(12-10-17)23(3,21)22/h4-12,15,19H,13-14H2,1-3H3
InChIKeyRUJKGPCMAYKFCX-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-benzyl-2-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine
CID 130563731
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
2-N-[1-[benzyl(methyl)amino]propan-2-yl]propane-1,2-diamine
CID 130563657
2-[1-[benzyl(methyl)amino]propan-2-ylamino]-1,3-thiazole-5-sulfonamide
CID 133435926
1-N-benzyl-1-N-methyl-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 133435889
1-N-benzyl-2-N-but-3-enyl-1-N-methylpropane-1,2-diamine
CID 130563719
N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 115263223
2-[2-[benzyl(methyl)amino]anilino]-N-(4-methylsulfonylphenyl)acetamide
CID 60609393
1-[2-[1-[benzyl(methyl)amino]propan-2-ylamino]-6-fluorophenyl]ethanone
CID 133435868
2-[2-anilinopropyl(methyl)amino]ethanol
CID 10954782
N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
CID 65029284
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline
CID 113412314

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine?
The IUPAC name of 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine (CID 133452642) is 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine is CC(CN(C)Cc1ccccc1)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine?
The InChIKey is RUJKGPCMAYKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-15(13-20(2)14-16-7-5-4-6-8-16)19-17-9-11-18(12-10-17)23(3,21)22/h4-12,15,19H,13-14H2,1-3H3.
What are the key properties of 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine?
1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine has a molecular weight of 332.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine is sourced from PubChem (CID 133452642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).