N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine

C15H24FNO3S — CID 106722559

IUPACN-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(OCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H24FNO3S/c1-4-5-17-11-13-8-14(16)10-15(9-13)20-6-7-21(18,19)12(2)3/h8-10,12,17H,4-7,11H2,1-3H3
InChIKeyKAMGFDQNSRZVOH-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.53
Rot. Bonds9

About N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine

N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 106722559) has the molecular formula C15H24FNO3S and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
PubChem CID106722559
Molecular FormulaC15H24FNO3S
Molecular Weight317.43 g/mol
Exact Mass317.15
IUPAC NameN-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(OCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H24FNO3S/c1-4-5-17-11-13-8-14(16)10-15(9-13)20-6-7-21(18,19)12(2)3/h8-10,12,17H,4-7,11H2,1-3H3
InChIKeyKAMGFDQNSRZVOH-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 106722555
[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 106726358
N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722159
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine
CID 106722549
[3-fluoro-5-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726357
1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
CID 106726635
3-[3-(ethylaminomethyl)-5-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 114524943
2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 175463137
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[[4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106721971
3-[[3-fluoro-5-[(2-methoxyethylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114492451

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine (CID 106722559) is N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)cc(OCCS(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is KAMGFDQNSRZVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO3S/c1-4-5-17-11-13-8-14(16)10-15(9-13)20-6-7-21(18,19)12(2)3/h8-10,12,17H,4-7,11H2,1-3H3.
What are the key properties of N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 317.43 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106722559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).