N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

C16H27N3S — CID 43089504

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)N(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C16H27N3S/c1-18-10-8-14(9-11-18)19(2)16(12-17)13-4-6-15(20-3)7-5-13/h4-7,14,16H,8-12,17H2,1-3H3
InChIKeyILPZGFGOJFRRMI-UHFFFAOYSA-N
MW293.48 g/mol
LogP2.43
Rot. Bonds5

About N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (PubChem CID 43089504) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
PubChem CID43089504
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)N(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C16H27N3S/c1-18-10-8-14(9-11-18)19(2)16(12-17)13-4-6-15(20-3)7-5-13/h4-7,14,16H,8-12,17H2,1-3H3
InChIKeyILPZGFGOJFRRMI-UHFFFAOYSA-N
XLogP2.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (CID 43089504) is N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is CSc1ccc(C(CN)N(C)C2CCN(C)CC2)cc1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The InChIKey is ILPZGFGOJFRRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-18-10-8-14(9-11-18)19(2)16(12-17)13-4-6-15(20-3)7-5-13/h4-7,14,16H,8-12,17H2,1-3H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine has a molecular weight of 293.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 43089504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).