N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide

C18H25N3O2S — CID 142074181

IUPACN-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide
SMILESCN(CCOc1ccc(NS(C)=O)cc1)CCc1ccc(N)cc1
InChIInChI=1S/C18H25N3O2S/c1-21(12-11-15-3-5-16(19)6-4-15)13-14-23-18-9-7-17(8-10-18)20-24(2)22/h3-10,20H,11-14,19H2,1-2H3
InChIKeySGDDYFFWHTTWLM-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.53
Rot. Bonds9

About N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide

N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide (PubChem CID 142074181) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide
PubChem CID142074181
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide
SMILESCN(CCOc1ccc(NS(C)=O)cc1)CCc1ccc(N)cc1
InChIInChI=1S/C18H25N3O2S/c1-21(12-11-15-3-5-16(19)6-4-15)13-14-23-18-9-7-17(8-10-18)20-24(2)22/h3-10,20H,11-14,19H2,1-2H3
InChIKeySGDDYFFWHTTWLM-UHFFFAOYSA-N
XLogP2.53
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide
CID 59046007
4-[2-[methyl(propyl)amino]ethoxy]aniline
CID 43270784
N-[4-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 54136082
1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene
CID 169226968
ethane;ethene;4-[2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]ethoxy]benzamide
CID 143210969
2-(4-ethoxyphenyl)-N-(hydrazinylmethyl)-N-methylethanamine
CID 115261268
2-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethoxy]ethanol
CID 114243002
6-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 67689740
4-[3-[2-methoxyethyl(methyl)amino]propoxy]aniline
CID 61427012
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-[3-[3-methoxypropyl(methyl)amino]propoxy]aniline
CID 55141452
2-(4-aminophenoxy)ethyl-methylcarbamic acid
CID 67422693

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide?
The IUPAC name of N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide (CID 142074181) is N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide is CN(CCOc1ccc(NS(C)=O)cc1)CCc1ccc(N)cc1.
What is the InChIKey of N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide?
The InChIKey is SGDDYFFWHTTWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-21(12-11-15-3-5-16(19)6-4-15)13-14-23-18-9-7-17(8-10-18)20-24(2)22/h3-10,20H,11-14,19H2,1-2H3.
What are the key properties of N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide?
N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide has a molecular weight of 347.48 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide is sourced from PubChem (CID 142074181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).