4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine

C12H20N2OS — CID 63983761

IUPAC4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCCSC)ccc1N
InChIInChI=1S/C12H20N2OS/c1-3-7-15-12-9-10(4-5-11(12)13)14-6-8-16-2/h4-5,9,14H,3,6-8,13H2,1-2H3
InChIKeyYVAKXWLINFNCKB-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.83
Rot. Bonds7

About 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine

4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine (PubChem CID 63983761) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
PubChem CID63983761
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCCSC)ccc1N
InChIInChI=1S/C12H20N2OS/c1-3-7-15-12-9-10(4-5-11(12)13)14-6-8-16-2/h4-5,9,14H,3,6-8,13H2,1-2H3
InChIKeyYVAKXWLINFNCKB-UHFFFAOYSA-N
XLogP2.83
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
CID 106333876
4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
methyl 3-(4-amino-3-propoxyanilino)propanoate
CID 55232749
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678
4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63669842
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133
2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 63677568
2-propoxy-4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,4-diamine
CID 55232166
methyl 2-(4-amino-3-propoxyanilino)acetate
CID 63671618
4-N-[2-(cyclopenten-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 106166400

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine (CID 63983761) is 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine is CCCOc1cc(NCCSC)ccc1N.
What is the InChIKey of 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine?
The InChIKey is YVAKXWLINFNCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-7-15-12-9-10(4-5-11(12)13)14-6-8-16-2/h4-5,9,14H,3,6-8,13H2,1-2H3.
What are the key properties of 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine?
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine has a molecular weight of 240.37 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 63983761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).