2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane

C30H43N3OS — CID 145471537

IUPAC2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane
SMILESCC.CCN(CC)CCOc1ccc(CN(C)Sc2cccc(CNCc3ccccc3)c2)cc1
InChIInChI=1S/C28H37N3OS.C2H6/c1-4-31(5-2)18-19-32-27-16-14-25(15-17-27)23-30(3)33-28-13-9-12-26(20-28)22-29-21-24-10-7-6-8-11-24;1-2/h6-17,20,29H,4-5,18-19,21-23H2,1-3H3;1-2H3
InChIKeyIYXDBMOHMHSGOA-UHFFFAOYSA-N
MW493.76 g/mol
LogP6.86
Rot. Bonds14

About 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane

2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane (PubChem CID 145471537) has the molecular formula C30H43N3OS and a molecular weight of 493.76 g/mol. Its IUPAC name is 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane.

Molecular Properties

Compound Name2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane
PubChem CID145471537
Molecular FormulaC30H43N3OS
Molecular Weight493.76 g/mol
Exact Mass493.31
IUPAC Name2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane
SMILESCC.CCN(CC)CCOc1ccc(CN(C)Sc2cccc(CNCc3ccccc3)c2)cc1
InChIInChI=1S/C28H37N3OS.C2H6/c1-4-31(5-2)18-19-32-27-16-14-25(15-17-27)23-30(3)33-28-13-9-12-26(20-28)22-29-21-24-10-7-6-8-11-24;1-2/h6-17,20,29H,4-5,18-19,21-23H2,1-3H3;1-2H3
InChIKeyIYXDBMOHMHSGOA-UHFFFAOYSA-N
XLogP6.86
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803492
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
2-ethoxy-N-ethyl-N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]ethanamine
CID 63692328
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
2-[4-[2-(diethylamino)ethoxy]phenyl]acetaldehyde
CID 86033023
N-ethyl-N-[2-[4-(methylaminomethyl)phenoxy]ethyl]propan-1-amine
CID 55074636
4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane
CID 145471477
4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
CID 145471478
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
N-ethyl-N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]-2-methylprop-2-en-1-amine
CID 62418026
N-[[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62419119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane?
The IUPAC name of 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane (CID 145471537) is 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane.
What is the SMILES notation for 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane?
The canonical SMILES for 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane is CC.CCN(CC)CCOc1ccc(CN(C)Sc2cccc(CNCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane?
The InChIKey is IYXDBMOHMHSGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3OS.C2H6/c1-4-31(5-2)18-19-32-27-16-14-25(15-17-27)23-30(3)33-28-13-9-12-26(20-28)22-29-21-24-10-7-6-8-11-24;1-2/h6-17,20,29H,4-5,18-19,21-23H2,1-3H3;1-2H3.
What are the key properties of 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane?
2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane has a molecular weight of 493.76 g/mol, XLogP of 6.86, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane is sourced from PubChem (CID 145471537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).