1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine

C18H34N2S — CID 107869479

IUPAC1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
SMILESCc1cc(C(CN)N(CCC(C)C)CCC(C)C)c(C)s1
InChIInChI=1S/C18H34N2S/c1-13(2)7-9-20(10-8-14(3)4)18(12-19)17-11-15(5)21-16(17)6/h11,13-14,18H,7-10,12,19H2,1-6H3
InChIKeyUWUCGFHKZKNNMG-UHFFFAOYSA-N
MW310.55 g/mol
LogP4.76
Rot. Bonds9

About 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine

1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine (PubChem CID 107869479) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
PubChem CID107869479
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
SMILESCc1cc(C(CN)N(CCC(C)C)CCC(C)C)c(C)s1
InChIInChI=1S/C18H34N2S/c1-13(2)7-9-20(10-8-14(3)4)18(12-19)17-11-15(5)21-16(17)6/h11,13-14,18H,7-10,12,19H2,1-6H3
InChIKeyUWUCGFHKZKNNMG-UHFFFAOYSA-N
XLogP4.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
CID 4721499
2-[[(1-Phenylethyl)amino]methyl]-5-methylthiophene
CID 4715520
(3S)-1-N-[4-[5-(4-aminobutyl)thiophen-2-yl]butyl]-1-N-benzyl-4-phenylbutane-1,3-diamine
CID 16126189
2-(4-Methylpiperidin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 4352910
N,N-Dimethyl-N'-[(3-methyl-2-thienyl)methyl]-1,2-ethanediamine
CID 4720499
2-(4-Methylpiperazin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 3261684
N~2~-[(2,5-dimethyl-3-thienyl)methyl]-L-alaninamide
CID 39834683
1-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-N,N-dimethylpiperidin-4-amine
CID 75428556
1-(2,5-Dimethylthiophen-3-yl)ethan-1-amine
CID 3614460
n-((3-Methylthiophen-2-yl)methyl)heptan-2-amine
CID 16259083
1-[[5-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)-2-thienyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 503772
2-methyl-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 961341

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine (CID 107869479) is 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine is Cc1cc(C(CN)N(CCC(C)C)CCC(C)C)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is UWUCGFHKZKNNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S/c1-13(2)7-9-20(10-8-14(3)4)18(12-19)17-11-15(5)21-16(17)6/h11,13-14,18H,7-10,12,19H2,1-6H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 310.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 107869479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).