3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine

C16H22N2OS — CID 80739267

IUPAC3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)C(C)c2cccs2)c1
InChIInChI=1S/C16H22N2OS/c1-4-7-19-15-10-13(17)9-14(11-15)18(3)12(2)16-6-5-8-20-16/h5-6,8-12H,4,7,17H2,1-3H3
InChIKeyVDOBIDCEBXAPFG-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.32
Rot. Bonds6

About 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine

3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine (PubChem CID 80739267) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine
PubChem CID80739267
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)C(C)c2cccs2)c1
InChIInChI=1S/C16H22N2OS/c1-4-7-19-15-10-13(17)9-14(11-15)18(3)12(2)16-6-5-8-20-16/h5-6,8-12H,4,7,17H2,1-3H3
InChIKeyVDOBIDCEBXAPFG-UHFFFAOYSA-N
XLogP4.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine (CID 80739267) is 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine is CCCOc1cc(N)cc(N(C)C(C)c2cccs2)c1.
What is the InChIKey of 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine?
The InChIKey is VDOBIDCEBXAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-4-7-19-15-10-13(17)9-14(11-15)18(3)12(2)16-6-5-8-20-16/h5-6,8-12H,4,7,17H2,1-3H3.
What are the key properties of 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine?
3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine has a molecular weight of 290.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 80739267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).