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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Related Compounds

3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80739495
2-ethoxy-4-N-methyl-4-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 63675312
3-propoxy-5-(thiophen-2-ylmethoxy)aniline
CID 80747853
3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80730638
3-N-ethyl-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80722610
3-N-(2-methoxyphenyl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80740132
3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
CID 80738961
2-methoxy-4-N-methyl-4-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 55234561
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80725040
N-[2-(4-bromophenoxy)ethyl]-N-methyl-1-thiophen-2-ylethanamine
CID 60700084
3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80739720
3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80724659

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).