N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine

C13H26N4S — CID 84761995

IUPACN-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1nc(CCN)cs1
InChIInChI=1S/C13H26N4S/c1-3-17(4-2)10-6-5-9-15-13-16-12(7-8-14)11-18-13/h11H,3-10,14H2,1-2H3,(H,15,16)
InChIKeyLNCLNIHZHVIQMS-UHFFFAOYSA-N
MW270.45 g/mol
LogP2.18
Rot. Bonds10

About N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine

N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine (PubChem CID 84761995) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine
PubChem CID84761995
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC NameN-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1nc(CCN)cs1
InChIInChI=1S/C13H26N4S/c1-3-17(4-2)10-6-5-9-15-13-16-12(7-8-14)11-18-13/h11H,3-10,14H2,1-2H3,(H,15,16)
InChIKeyLNCLNIHZHVIQMS-UHFFFAOYSA-N
XLogP2.18
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine?
The IUPAC name of N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine (CID 84761995) is N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine?
The canonical SMILES for N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCCNc1nc(CCN)cs1.
What is the InChIKey of N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine?
The InChIKey is LNCLNIHZHVIQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-3-17(4-2)10-6-5-9-15-13-16-12(7-8-14)11-18-13/h11H,3-10,14H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine?
N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine has a molecular weight of 270.45 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 84761995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).