N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline

C18H26N2S — CID 79488923

IUPACN,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
SMILESCCCNCc1ccc(N(C)CCc2cccs2)cc1C
InChIInChI=1S/C18H26N2S/c1-4-10-19-14-16-7-8-17(13-15(16)2)20(3)11-9-18-6-5-12-21-18/h5-8,12-13,19H,4,9-11,14H2,1-3H3
InChIKeyZTNDKSBBWGYVST-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.24
Rot. Bonds8

About N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline

N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 79488923) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound NameN,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
PubChem CID79488923
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
SMILESCCCNCc1ccc(N(C)CCc2cccs2)cc1C
InChIInChI=1S/C18H26N2S/c1-4-10-19-14-16-7-8-17(13-15(16)2)20(3)11-9-18-6-5-12-21-18/h5-8,12-13,19H,4,9-11,14H2,1-3H3
InChIKeyZTNDKSBBWGYVST-UHFFFAOYSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-methyl-2-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488935
4-N,2-dimethyl-4-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79475986
1-N,4-dimethyl-1-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 79475627
5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 43527761
N-methyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)-1,3-thiazol-2-amine
CID 79494518
3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 114060564
4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
CID 107080215
4-(aminomethyl)-3-fluoro-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 115366924
N-ethyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 61437944
N-butyl-4-[(2-methoxyethylamino)methyl]-N,3-dimethylaniline
CID 63060156
2-(ethylaminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)pyridin-4-amine
CID 79486163
N'-methyl-N-propyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine
CID 79486499

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline (CID 79488923) is N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline is CCCNCc1ccc(N(C)CCc2cccs2)cc1C.
What is the InChIKey of N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is ZTNDKSBBWGYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-10-19-14-16-7-8-17(13-15(16)2)20(3)11-9-18-6-5-12-21-18/h5-8,12-13,19H,4,9-11,14H2,1-3H3.
What are the key properties of N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline?
N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 302.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 79488923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).