1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine

C13H25N3S — CID 63695121

IUPAC1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine
SMILESCc1ccc(C(C(C)N)N(C)CCN(C)C)s1
InChIInChI=1S/C13H25N3S/c1-10-6-7-12(17-10)13(11(2)14)16(5)9-8-15(3)4/h6-7,11,13H,8-9,14H2,1-5H3
InChIKeyNWIGBGZITSECCD-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.94
Rot. Bonds6

About 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine

1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine (PubChem CID 63695121) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine
PubChem CID63695121
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine
SMILESCc1ccc(C(C(C)N)N(C)CCN(C)C)s1
InChIInChI=1S/C13H25N3S/c1-10-6-7-12(17-10)13(11(2)14)16(5)9-8-15(3)4/h6-7,11,13H,8-9,14H2,1-5H3
InChIKeyNWIGBGZITSECCD-UHFFFAOYSA-N
XLogP1.94
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine (CID 63695121) is 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine is Cc1ccc(C(C(C)N)N(C)CCN(C)C)s1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine?
The InChIKey is NWIGBGZITSECCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-10-6-7-12(17-10)13(11(2)14)16(5)9-8-15(3)4/h6-7,11,13H,8-9,14H2,1-5H3.
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine?
1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine has a molecular weight of 255.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine is sourced from PubChem (CID 63695121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).