2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine

C12H16N2OS — CID 106426314

IUPAC2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
SMILESC#CCSCCNc1ccc(N)c(OC)c1
InChIInChI=1S/C12H16N2OS/c1-3-7-16-8-6-14-10-4-5-11(13)12(9-10)15-2/h1,4-5,9,14H,6-8,13H2,2H3
InChIKeySGMUKRWUCDZSPP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.06
Rot. Bonds6

About 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine

2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine (PubChem CID 106426314) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
PubChem CID106426314
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
SMILESC#CCSCCNc1ccc(N)c(OC)c1
InChIInChI=1S/C12H16N2OS/c1-3-7-16-8-6-14-10-4-5-11(13)12(9-10)15-2/h1,4-5,9,14H,6-8,13H2,2H3
InChIKeySGMUKRWUCDZSPP-UHFFFAOYSA-N
XLogP2.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 114187380
2-methoxy-4-N-(6-methylsulfanylhexyl)benzene-1,4-diamine
CID 114124775
5-(4-amino-3-methoxyanilino)pentan-1-ol
CID 107316403
2-amino-6-methoxy-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425219
2-methoxy-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036754
2-[3-(4-amino-3-methoxyanilino)propoxy]ethanol
CID 106308975
2-methoxy-4-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,4-diamine
CID 102903600
4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426090
4-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426139
2-chloro-N-(2-prop-2-ynylsulfanylethyl)pyridin-4-amine
CID 103757069
4-chloro-3-methoxy-N-pent-4-ynylaniline
CID 107265988
N-(4-amino-3-methoxyphenyl)prop-2-ynamide
CID 61241972

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
The IUPAC name of 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine (CID 106426314) is 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
The canonical SMILES for 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine is C#CCSCCNc1ccc(N)c(OC)c1.
What is the InChIKey of 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
The InChIKey is SGMUKRWUCDZSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-7-16-8-6-14-10-4-5-11(13)12(9-10)15-2/h1,4-5,9,14H,6-8,13H2,2H3.
What are the key properties of 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine has a molecular weight of 236.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine is sourced from PubChem (CID 106426314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).