1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide

C16H28N2O2S — CID 106024244

IUPAC1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide
SMILESCCCCC(CCC)NS(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C16H28N2O2S/c1-3-5-11-16(8-4-2)18-21(19,20)13-15-10-7-6-9-14(15)12-17/h6-7,9-10,16,18H,3-5,8,11-13,17H2,1-2H3
InChIKeyPNRGHYHQBSRCOK-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.92
Rot. Bonds10

About 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide

1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide (PubChem CID 106024244) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide
PubChem CID106024244
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide
SMILESCCCCC(CCC)NS(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C16H28N2O2S/c1-3-5-11-16(8-4-2)18-21(19,20)13-15-10-7-6-9-14(15)12-17/h6-7,9-10,16,18H,3-5,8,11-13,17H2,1-2H3
InChIKeyPNRGHYHQBSRCOK-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide
CID 106094704
1-[2-(aminomethyl)phenyl]-N-(5-methylhexan-2-yl)methanesulfonamide
CID 43579028
1-[2-(aminomethyl)phenyl]-N-(3-ethylpentan-3-yl)methanesulfonamide
CID 65038831
N-(1-aminohexan-2-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 80696702
N-nonan-4-ylbenzenesulfonamide
CID 174769116
2-(aminomethyl)-N-octan-4-ylpyridine-3-sulfonamide
CID 106024236
2-bromo-N-octan-4-ylbenzenesulfonamide
CID 106025735
N-(1-aminohexan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 80697698
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
N-(1-aminohexan-2-yl)benzenesulfonamide;hydrochloride
CID 119993034
1-(2-chlorophenyl)-N-pentan-2-ylmethanesulfonamide
CID 17257591
3-hydroxy-N-octan-4-ylpropane-1-sulfonamide
CID 106022437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide (CID 106024244) is 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide is CCCCC(CCC)NS(=O)(=O)Cc1ccccc1CN.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide?
The InChIKey is PNRGHYHQBSRCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-3-5-11-16(8-4-2)18-21(19,20)13-15-10-7-6-9-14(15)12-17/h6-7,9-10,16,18H,3-5,8,11-13,17H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide?
1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide is sourced from PubChem (CID 106024244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).