4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide

C16H28N2O2S — CID 106996655

IUPAC4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(CN)cc1C
InChIInChI=1S/C16H28N2O2S/c1-4-6-10-18(11-7-5-2)21(19,20)16-9-8-15(13-17)12-14(16)3/h8-9,12H,4-7,10-11,13,17H2,1-3H3
InChIKeyDGPLKGFLHJUIAS-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.04
Rot. Bonds9

About 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide

4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide (PubChem CID 106996655) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide
PubChem CID106996655
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(CN)cc1C
InChIInChI=1S/C16H28N2O2S/c1-4-6-10-18(11-7-5-2)21(19,20)16-9-8-15(13-17)12-14(16)3/h8-9,12H,4-7,10-11,13,17H2,1-3H3
InChIKeyDGPLKGFLHJUIAS-UHFFFAOYSA-N
XLogP3.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N,N-dibutyl-2-methylbenzenesulfonamide
CID 43258806
N-(2-aminoethyl)-N-butyl-2,4-dimethylbenzenesulfonamide
CID 63767520
4-(aminomethyl)-N,N,2-trimethylbenzenesulfonamide
CID 106996606
4-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198936
4-(aminomethyl)-2-fluoro-N,N-dipropylbenzenesulfonamide
CID 79186743
4-(aminomethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107398229
5-(aminomethyl)-2-fluoro-N,N-dipropylbenzenesulfonamide
CID 28716397
4-(aminomethyl)-N-ethyl-N-(furan-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106996772
4-(aminomethyl)-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 106997085
4-amino-N-butyl-N,2-dimethylbenzenesulfonamide
CID 43258018
5-(aminomethyl)-N-butyl-N-ethyl-2,3-difluorobenzenesulfonamide
CID 105118929
N-(2-aminoethyl)-N-ethyl-2,4-dimethylbenzenesulfonamide
CID 28707755

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide (CID 106996655) is 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(CN)cc1C.
What is the InChIKey of 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide?
The InChIKey is DGPLKGFLHJUIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-6-10-18(11-7-5-2)21(19,20)16-9-8-15(13-17)12-14(16)3/h8-9,12H,4-7,10-11,13,17H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide?
4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N,N-dibutyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 106996655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).