N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

C16H28N2S — CID 79477108

IUPACN-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCCC(C)CN(CC)C(CN)c1ccc(SC)cc1
InChIInChI=1S/C16H28N2S/c1-5-13(3)12-18(6-2)16(11-17)14-7-9-15(19-4)10-8-14/h7-10,13,16H,5-6,11-12,17H2,1-4H3
InChIKeyUTKKRZORQRLXDY-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.78
Rot. Bonds8

About N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (PubChem CID 79477108) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
PubChem CID79477108
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCCC(C)CN(CC)C(CN)c1ccc(SC)cc1
InChIInChI=1S/C16H28N2S/c1-5-13(3)12-18(6-2)16(11-17)14-7-9-15(19-4)10-8-14/h7-10,13,16H,5-6,11-12,17H2,1-4H3
InChIKeyUTKKRZORQRLXDY-UHFFFAOYSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(2-methylbutyl)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 79481726
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 79477512
N-methyl-N-(2-methylpropyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43271958
N-cyclopropyl-N-ethyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43264029
1-[4-(difluoromethyl)phenyl]-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 115524233
N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 79481720
N-ethyl-N-(2-methylbutyl)-1-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 79481710
N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
CID 43295528
1-(2,5-dimethylphenyl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 79477292
1-(4,5-dibromothiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 102839680
N-ethyl-N-(2-ethylbutyl)-1-(4-methoxyphenyl)ethane-1,2-diamine
CID 61437202
1-(4-ethoxyphenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
CID 61437255

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The IUPAC name of N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (CID 79477108) is N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is CCC(C)CN(CC)C(CN)c1ccc(SC)cc1.
What is the InChIKey of N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The InChIKey is UTKKRZORQRLXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-5-13(3)12-18(6-2)16(11-17)14-7-9-15(19-4)10-8-14/h7-10,13,16H,5-6,11-12,17H2,1-4H3.
What are the key properties of N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine has a molecular weight of 280.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylbutyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 79477108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).