N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide

C15H26N2O3S — CID 29270866

IUPACN-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
SMILESCC(C)CCOc1ccc(CNCCNS(C)(=O)=O)cc1
InChIInChI=1S/C15H26N2O3S/c1-13(2)8-11-20-15-6-4-14(5-7-15)12-16-9-10-17-21(3,18)19/h4-7,13,16-17H,8-12H2,1-3H3
InChIKeyJWWHFKNPPYRLTQ-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.75
Rot. Bonds10

About N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide

N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide (PubChem CID 29270866) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
PubChem CID29270866
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC NameN-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
SMILESCC(C)CCOc1ccc(CNCCNS(C)(=O)=O)cc1
InChIInChI=1S/C15H26N2O3S/c1-13(2)8-11-20-15-6-4-14(5-7-15)12-16-9-10-17-21(3,18)19/h4-7,13,16-17H,8-12H2,1-3H3
InChIKeyJWWHFKNPPYRLTQ-UHFFFAOYSA-N
XLogP1.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.75
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

N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
CID 60888382
N,N-dimethyl-3-[[4-(3-methylbutoxy)phenyl]methylamino]propanamide
CID 60926493
2-methyl-5-[[4-(3-methylbutoxy)phenyl]methylamino]pentan-1-ol
CID 103859561
2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
CID 17210721
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764090
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]methyl]ethanamine
CID 63450563
2-methoxy-N-[[4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 63063741
N-[2-[[4-(difluoromethyl)phenyl]methylamino]ethyl]methanesulfonamide
CID 113328290
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 49463594
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396362
2,2,3,3-tetrafluoro-N-[[4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 106289896

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide (CID 29270866) is N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide is CC(C)CCOc1ccc(CNCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide?
The InChIKey is JWWHFKNPPYRLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-13(2)8-11-20-15-6-4-14(5-7-15)12-16-9-10-17-21(3,18)19/h4-7,13,16-17H,8-12H2,1-3H3.
What are the key properties of N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide?
N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 29270866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).