1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide

C15H27N3O2S — CID 106055642

IUPAC1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide
SMILESCNCc1cccc(CS(=O)(=O)NCCN(C)C(C)C)c1
InChIInChI=1S/C15H27N3O2S/c1-13(2)18(4)9-8-17-21(19,20)12-15-7-5-6-14(10-15)11-16-3/h5-7,10,13,16-17H,8-9,11-12H2,1-4H3
InChIKeyZHMSJQIMYPSMME-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.17
Rot. Bonds9

About 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide

1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide (PubChem CID 106055642) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide
PubChem CID106055642
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide
SMILESCNCc1cccc(CS(=O)(=O)NCCN(C)C(C)C)c1
InChIInChI=1S/C15H27N3O2S/c1-13(2)18(4)9-8-17-21(19,20)12-15-7-5-6-14(10-15)11-16-3/h5-7,10,13,16-17H,8-9,11-12H2,1-4H3
InChIKeyZHMSJQIMYPSMME-UHFFFAOYSA-N
XLogP1.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106032445
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
1-[3-(methylaminomethyl)phenyl]-N-(3-methylpentan-2-yl)methanesulfonamide
CID 106053780
2-chloro-5-(methylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055614
N-[2-(1H-imidazol-2-yl)ethyl]-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106085203
1-[3-(methylaminomethyl)phenyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanesulfonamide
CID 106410708
N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869
N-[2-[ethyl(methyl)amino]ethyl]-1-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 106055972
1-[3-(methylaminomethyl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 106030794
N-(2-ethoxyethyl)-N-methyl-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 81067735
1-[3-(methylaminomethyl)phenyl]-N-(1-thiophen-3-ylethyl)methanesulfonamide
CID 106056569
1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 106013300

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide (CID 106055642) is 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide is CNCc1cccc(CS(=O)(=O)NCCN(C)C(C)C)c1.
What is the InChIKey of 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide?
The InChIKey is ZHMSJQIMYPSMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-13(2)18(4)9-8-17-21(19,20)12-15-7-5-6-14(10-15)11-16-3/h5-7,10,13,16-17H,8-9,11-12H2,1-4H3.
What are the key properties of 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide?
1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide has a molecular weight of 313.47 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 106055642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).