3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline

C16H28N2S — CID 166736335

IUPAC3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline
SMILESCCNc1cc(CCCCCCN)cc(CSC)c1
InChIInChI=1S/C16H28N2S/c1-3-18-16-11-14(8-6-4-5-7-9-17)10-15(12-16)13-19-2/h10-12,18H,3-9,13,17H2,1-2H3
InChIKeyYJDXTLONVXHFMY-UHFFFAOYSA-N
MW280.48 g/mol
LogP4.04
Rot. Bonds10

About 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline

3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline (PubChem CID 166736335) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline
PubChem CID166736335
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline
SMILESCCNc1cc(CCCCCCN)cc(CSC)c1
InChIInChI=1S/C16H28N2S/c1-3-18-16-11-14(8-6-4-5-7-9-17)10-15(12-16)13-19-2/h10-12,18H,3-9,13,17H2,1-2H3
InChIKeyYJDXTLONVXHFMY-UHFFFAOYSA-N
XLogP4.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline?
The IUPAC name of 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline (CID 166736335) is 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline?
The canonical SMILES for 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline is CCNc1cc(CCCCCCN)cc(CSC)c1.
What is the InChIKey of 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline?
The InChIKey is YJDXTLONVXHFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-3-18-16-11-14(8-6-4-5-7-9-17)10-15(12-16)13-19-2/h10-12,18H,3-9,13,17H2,1-2H3.
What are the key properties of 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline?
3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline has a molecular weight of 280.48 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 166736335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).