2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol

C21H30N2O2S — CID 57183925

IUPAC2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol
SMILESCCN(CCC(C)NCC(O)c1cccc(S(C)=O)c1)c1ccccc1
InChIInChI=1S/C21H30N2O2S/c1-4-23(19-10-6-5-7-11-19)14-13-17(2)22-16-21(24)18-9-8-12-20(15-18)26(3)25/h5-12,15,17,21-22,24H,4,13-14,16H2,1-3H3
InChIKeyDRXSQLHHJKPEST-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.35
Rot. Bonds10

About 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol

2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol (PubChem CID 57183925) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol.

Molecular Properties

Compound Name2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol
PubChem CID57183925
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol
SMILESCCN(CCC(C)NCC(O)c1cccc(S(C)=O)c1)c1ccccc1
InChIInChI=1S/C21H30N2O2S/c1-4-23(19-10-6-5-7-11-19)14-13-17(2)22-16-21(24)18-9-8-12-20(15-18)26(3)25/h5-12,15,17,21-22,24H,4,13-14,16H2,1-3H3
InChIKeyDRXSQLHHJKPEST-UHFFFAOYSA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-methylphenyl)-3-(N-ethylanilino)propan-1-ol
CID 82074609
2-[4-(dimethylamino)butan-2-ylamino]-1-(3-methoxyphenyl)ethanol
CID 81134021
3-(N-ethyl-4-methylanilino)-1-phenylpropan-1-ol
CID 62613271
2-(nonan-2-ylamino)-1-phenylethanol
CID 43499169
2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide
CID 54288906
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253
N'-ethyl-N'-phenyl-N-(1-phenylethyl)ethane-1,2-diamine
CID 54806369
1-(4-chlorophenyl)-3-(N-ethylanilino)propan-1-ol
CID 62645445
1-(3-methoxyphenyl)-2-(pentan-2-ylamino)ethanol
CID 78967072
1-(3-bromophenyl)-2-(hexan-2-ylamino)ethanol
CID 55050060
(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol
CID 98851139
2-[(2-hydroxy-2-phenylethyl)amino]propan-1-ol
CID 60886442

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol?
The IUPAC name of 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol (CID 57183925) is 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol.
What is the SMILES notation for 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol?
The canonical SMILES for 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol is CCN(CCC(C)NCC(O)c1cccc(S(C)=O)c1)c1ccccc1.
What is the InChIKey of 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol?
The InChIKey is DRXSQLHHJKPEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-4-23(19-10-6-5-7-11-19)14-13-17(2)22-16-21(24)18-9-8-12-20(15-18)26(3)25/h5-12,15,17,21-22,24H,4,13-14,16H2,1-3H3.
What are the key properties of 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol?
2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol has a molecular weight of 374.55 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol is sourced from PubChem (CID 57183925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).