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

C15H26N2S — CID 112657591

IUPACN-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc(C)cc1
InChIInChI=1S/C15H26N2S/c1-5-14(11-18-4)17(3)15(10-16)13-8-6-12(2)7-9-13/h6-9,14-15H,5,10-11,16H2,1-4H3
InChIKeyBHDBRUIKYPKSCU-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.07
Rot. Bonds7

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

N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (PubChem CID 112657591) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
PubChem CID112657591
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc(C)cc1
InChIInChI=1S/C15H26N2S/c1-5-14(11-18-4)17(3)15(10-16)13-8-6-12(2)7-9-13/h6-9,14-15H,5,10-11,16H2,1-4H3
InChIKeyBHDBRUIKYPKSCU-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985634
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985642
N-methyl-1-(4-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 16786109
N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine
CID 115985680
N-methyl-1-(4-methylphenyl)-N-pentan-2-ylethane-1,2-diamine
CID 43571950
1-(4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570775
3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile
CID 63225261
2-[[2-amino-1-(4-methylphenyl)ethyl]-pentan-3-ylamino]ethanol
CID 55016459
1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985647
2-N-methyl-4-methylsulfanyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine
CID 112658412
1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
CID 112657726
1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
CID 112657564

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (CID 112657591) is N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is CCC(CSC)N(C)C(CN)c1ccc(C)cc1.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is BHDBRUIKYPKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-5-14(11-18-4)17(3)15(10-16)13-8-6-12(2)7-9-13/h6-9,14-15H,5,10-11,16H2,1-4H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 112657591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).