N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine

C13H22N2S — CID 30326989

IUPACN,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
SMILESCSc1ccc(CN(C)CCN(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-14(2)9-10-15(3)11-12-5-7-13(16-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyAYUZHKUFJJCNTC-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.40
Rot. Bonds6

About N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine (PubChem CID 30326989) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
PubChem CID30326989
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
SMILESCSc1ccc(CN(C)CCN(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-14(2)9-10-15(3)11-12-5-7-13(16-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyAYUZHKUFJJCNTC-UHFFFAOYSA-N
XLogP2.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
butane;N,N,N'-trimethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 145315457
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol
CID 115250928
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
N-methyl-N-[[4-[[methyl(propyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 138737865
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine (CID 30326989) is N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine is CSc1ccc(CN(C)CCN(C)C)cc1.
What is the InChIKey of N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is AYUZHKUFJJCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-14(2)9-10-15(3)11-12-5-7-13(16-4)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 30326989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).