4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline

C16H22N2S — CID 55236410

IUPAC4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)Cc2ccsc2)cc1
InChIInChI=1S/C16H22N2S/c1-3-15(17)10-13-4-6-16(7-5-13)18(2)11-14-8-9-19-12-14/h4-9,12,15H,3,10-11,17H2,1-2H3
InChIKeyNKUIIYRELRLYLE-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.66
Rot. Bonds6

About 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline

4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 55236410) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID55236410
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)Cc2ccsc2)cc1
InChIInChI=1S/C16H22N2S/c1-3-15(17)10-13-4-6-16(7-5-13)18(2)11-14-8-9-19-12-14/h4-9,12,15H,3,10-11,17H2,1-2H3
InChIKeyNKUIIYRELRLYLE-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-aminopropyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 114066032
5-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
CID 80633966
4-(2-aminobutyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63785488
4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 43528420
4-(2-aminobutyl)-N-(2,2-dimethylpropyl)-N-methylaniline
CID 55237009
4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
CID 63817257
3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine
CID 158397778
1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 61435222
1-[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]butan-2-amine
CID 60906591
4-(2-aminobutyl)-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 63815303
4-(2-aminobutyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 63794551
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 78934602

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline (CID 55236410) is 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline is CCC(N)Cc1ccc(N(C)Cc2ccsc2)cc1.
What is the InChIKey of 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is NKUIIYRELRLYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-3-15(17)10-13-4-6-16(7-5-13)18(2)11-14-8-9-19-12-14/h4-9,12,15H,3,10-11,17H2,1-2H3.
What are the key properties of 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 274.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 55236410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).