N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide

C17H30N2O2S — CID 70646193

IUPACN-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide
SMILESCC(C)(C)c1cc(CCCCN)cc(CCNS(C)(=O)=O)c1
InChIInChI=1S/C17H30N2O2S/c1-17(2,3)16-12-14(7-5-6-9-18)11-15(13-16)8-10-19-22(4,20)21/h11-13,19H,5-10,18H2,1-4H3
InChIKeyRWHMNZPQZRPODE-UHFFFAOYSA-N
MW326.51 g/mol
LogP2.36
Rot. Bonds8

About N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide

N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide (PubChem CID 70646193) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide
PubChem CID70646193
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC NameN-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide
SMILESCC(C)(C)c1cc(CCCCN)cc(CCNS(C)(=O)=O)c1
InChIInChI=1S/C17H30N2O2S/c1-17(2,3)16-12-14(7-5-6-9-18)11-15(13-16)8-10-19-22(4,20)21/h11-13,19H,5-10,18H2,1-4H3
InChIKeyRWHMNZPQZRPODE-UHFFFAOYSA-N
XLogP2.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.36
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

2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea
CID 70646192
4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
CID 90210266
4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine
CID 90210294
4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
CID 70645554
N-(3-aminopropyl)methanesulfonamide
CID 18350602
4-[3-tert-butyl-5-(3,3-dimethylbutan-2-yl)phenyl]butan-1-amine
CID 70646238
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine
CID 70646175
4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine
CID 66581896
4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
CID 117355936
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide (CID 70646193) is N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide is CC(C)(C)c1cc(CCCCN)cc(CCNS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide?
The InChIKey is RWHMNZPQZRPODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-17(2,3)16-12-14(7-5-6-9-18)11-15(13-16)8-10-19-22(4,20)21/h11-13,19H,5-10,18H2,1-4H3.
What are the key properties of N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide?
N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide has a molecular weight of 326.51 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 70646193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).