4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline

C14H24N2S — CID 112666727

IUPAC4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CCSC)cc1
InChIInChI=1S/C14H24N2S/c1-4-13(15)11-12-5-7-14(8-6-12)16(2)9-10-17-3/h5-8,13H,4,9-11,15H2,1-3H3
InChIKeyWOPMVRRYPFANMM-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.77
Rot. Bonds7

About 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline

4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline (PubChem CID 112666727) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
PubChem CID112666727
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CCSC)cc1
InChIInChI=1S/C14H24N2S/c1-4-13(15)11-12-5-7-14(8-6-12)16(2)9-10-17-3/h5-8,13H,4,9-11,15H2,1-3H3
InChIKeyWOPMVRRYPFANMM-UHFFFAOYSA-N
XLogP2.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline (CID 112666727) is 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline is CCC(N)Cc1ccc(N(C)CCSC)cc1.
What is the InChIKey of 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
The InChIKey is WOPMVRRYPFANMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-4-13(15)11-12-5-7-14(8-6-12)16(2)9-10-17-3/h5-8,13H,4,9-11,15H2,1-3H3.
What are the key properties of 4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline has a molecular weight of 252.43 g/mol, XLogP of 2.77, 7 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-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 112666727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).