3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline

C27H36N2S — CID 69485775

IUPAC3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2cccs2)c2cc(N(CC)CC)ccc2C)c1
InChIInChI=1S/C27H36N2S/c1-7-28(8-2)22-15-13-20(5)24(18-22)27(26-12-11-17-30-26)25-19-23(16-14-21(25)6)29(9-3)10-4/h11-19,27H,7-10H2,1-6H3
InChIKeyWWUJLTVZJCJUHE-UHFFFAOYSA-N
MW420.67 g/mol
LogP7.24
Rot. Bonds9

About 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline

3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline (PubChem CID 69485775) has the molecular formula C27H36N2S and a molecular weight of 420.67 g/mol. Its IUPAC name is 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline.

Molecular Properties

Compound Name3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline
PubChem CID69485775
Molecular FormulaC27H36N2S
Molecular Weight420.67 g/mol
Exact Mass420.26
IUPAC Name3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2cccs2)c2cc(N(CC)CC)ccc2C)c1
InChIInChI=1S/C27H36N2S/c1-7-28(8-2)22-15-13-20(5)24(18-22)27(26-12-11-17-30-26)25-19-23(16-14-21(25)6)29(9-3)10-4/h11-19,27H,7-10H2,1-6H3
InChIKeyWWUJLTVZJCJUHE-UHFFFAOYSA-N
XLogP7.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline
CID 66629431
4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline
CID 54224037
2-[bis(2-methylphenyl)methyl]thiophene
CID 70541679
3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline
CID 66594432
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171272314
2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol
CID 19351800
3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline
CID 70549830
N'-ethyl-N'-(3-fluorophenyl)-1-thiophen-2-ylethane-1,2-diamine
CID 115287798
N'-ethyl-N'-(2-methylphenyl)-1-thiophen-2-ylethane-1,2-diamine
CID 113279380
4-[[4-(diethylamino)-2-methylphenyl]-(4-phenylphenyl)methyl]-N,N-diethyl-3-methylaniline
CID 70996934
1-N,1-N-diethyl-3-N,4-dimethylbenzene-1,3-diamine
CID 142930893
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzaldehyde
CID 62135933

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline?
The IUPAC name of 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline (CID 69485775) is 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline.
What is the SMILES notation for 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline?
The canonical SMILES for 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline is CCN(CC)c1ccc(C)c(C(c2cccs2)c2cc(N(CC)CC)ccc2C)c1.
What is the InChIKey of 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline?
The InChIKey is WWUJLTVZJCJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2S/c1-7-28(8-2)22-15-13-20(5)24(18-22)27(26-12-11-17-30-26)25-19-23(16-14-21(25)6)29(9-3)10-4/h11-19,27H,7-10H2,1-6H3.
What are the key properties of 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline?
3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline has a molecular weight of 420.67 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline is sourced from PubChem (CID 69485775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).