1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide

C16H28N2O2S — CID 115567343

IUPAC1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-12-18-21(19,20)14-16-10-8-15(13-17)9-11-16/h8-11,18H,2-7,12-14,17H2,1H3
InChIKeyMWYHBKIDCMHZQW-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.93
Rot. Bonds11

About 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide

1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide (PubChem CID 115567343) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide
PubChem CID115567343
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-12-18-21(19,20)14-16-10-8-15(13-17)9-11-16/h8-11,18H,2-7,12-14,17H2,1H3
InChIKeyMWYHBKIDCMHZQW-UHFFFAOYSA-N
XLogP2.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
1-[4-(aminomethyl)phenyl]-N-(4-methylpentyl)methanesulfonamide
CID 63003353
1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide
CID 115517870
[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
N-butyl-1-(4-chlorophenyl)methanesulfonamide
CID 18891362
N-(3-octoxypropyl)-1-phenylmethanesulfonamide
CID 19014106
1-(4-aminophenyl)-N-propylmethanesulfonamide
CID 28546657
N,N'-dihexadecylmethanedisulfonamide
CID 140586841
1-[4-(aminomethyl)phenyl]-N-(2-phenylethyl)methanesulfonamide
CID 29034543
ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate
CID 58942884
N-octadecylpropane-1-sulfonamide
CID 88827291
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide (CID 115567343) is 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide is CCCCCCCCNS(=O)(=O)Cc1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide?
The InChIKey is MWYHBKIDCMHZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-12-18-21(19,20)14-16-10-8-15(13-17)9-11-16/h8-11,18H,2-7,12-14,17H2,1H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide?
1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide is sourced from PubChem (CID 115567343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).