4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine

C15H26N2OS — CID 112657003

IUPAC4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(N(C)C(CC)CSC)ccc1N
InChIInChI=1S/C15H26N2OS/c1-5-9-18-15-10-13(7-8-14(15)16)17(3)12(6-2)11-19-4/h7-8,10,12H,5-6,9,11,16H2,1-4H3
InChIKeyHRWDRJRSNTXTGZ-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.64
Rot. Bonds8

About 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine

4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine (PubChem CID 112657003) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine
PubChem CID112657003
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(N(C)C(CC)CSC)ccc1N
InChIInChI=1S/C15H26N2OS/c1-5-9-18-15-10-13(7-8-14(15)16)17(3)12(6-2)11-19-4/h7-8,10,12H,5-6,9,11,16H2,1-4H3
InChIKeyHRWDRJRSNTXTGZ-UHFFFAOYSA-N
XLogP3.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.64
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

4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-2-propoxybenzene-1,4-diamine
CID 112657152
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935
4-N-methyl-2-propoxy-4-N-propylbenzene-1,4-diamine
CID 63671140
4-N-(4-methoxyphenyl)-4-N-methyl-2-propoxybenzene-1,4-diamine
CID 63677320
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63879433
2-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-4-amine
CID 112657230
2-(4-amino-N-ethyl-3-propoxyanilino)ethanol
CID 63670341
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
4-methyl-2-propoxyaniline
CID 24698653
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 112656941
2-(4-amino-N-ethyl-3-propoxyanilino)-N,N-dimethylacetamide
CID 63670160
4-N-(2-ethoxyethyl)-4-N-ethyl-2-propoxybenzene-1,4-diamine
CID 63695941

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine (CID 112657003) is 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine is CCCOc1cc(N(C)C(CC)CSC)ccc1N.
What is the InChIKey of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine?
The InChIKey is HRWDRJRSNTXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-5-9-18-15-10-13(7-8-14(15)16)17(3)12(6-2)11-19-4/h7-8,10,12H,5-6,9,11,16H2,1-4H3.
What are the key properties of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine?
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine has a molecular weight of 282.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 112657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).