3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide

C14H25N3O2S — CID 106051784

IUPAC3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
SMILESCc1c(CN)cccc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C14H25N3O2S/c1-12-13(11-15)7-6-8-14(12)20(18,19)16-9-4-5-10-17(2)3/h6-8,16H,4-5,9-11,15H2,1-3H3
InChIKeyACWXOVBKIBSLOU-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.07
Rot. Bonds8

About 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide

3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide (PubChem CID 106051784) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
PubChem CID106051784
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
SMILESCc1c(CN)cccc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C14H25N3O2S/c1-12-13(11-15)7-6-8-14(12)20(18,19)16-9-4-5-10-17(2)3/h6-8,16H,4-5,9-11,15H2,1-3H3
InChIKeyACWXOVBKIBSLOU-UHFFFAOYSA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.07
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

3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
CID 106058253
3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 134282662
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methylbenzenesulfonamide
CID 106054898
3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 106074393
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
2-amino-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 16782691
2-(aminomethyl)-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 16788421
3-(aminomethyl)-2-methyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327376
N-[3-(dimethylamino)propyl]-2-hydroxybenzenesulfonamide
CID 81242201
3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032749
3-(aminomethyl)-N-[2-[cyclopropyl(methyl)amino]propyl]-2-methylbenzenesulfonamide
CID 106094144
N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107962486

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide (CID 106051784) is 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide is Cc1c(CN)cccc1S(=O)(=O)NCCCCN(C)C.
What is the InChIKey of 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide?
The InChIKey is ACWXOVBKIBSLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-12-13(11-15)7-6-8-14(12)20(18,19)16-9-4-5-10-17(2)3/h6-8,16H,4-5,9-11,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide?
3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide has a molecular weight of 299.44 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106051784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).