N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine

C16H23N3S — CID 62962811

IUPACN'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine
SMILESCCc1csc(NCCCN(C)Cc2ccccc2)n1
InChIInChI=1S/C16H23N3S/c1-3-15-13-20-16(18-15)17-10-7-11-19(2)12-14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,17,18)
InChIKeyLHBUGAFMNLKHOC-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.64
Rot. Bonds8

About N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine

N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine (PubChem CID 62962811) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine
PubChem CID62962811
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine
SMILESCCc1csc(NCCCN(C)Cc2ccccc2)n1
InChIInChI=1S/C16H23N3S/c1-3-15-13-20-16(18-15)17-10-7-11-19(2)12-14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,17,18)
InChIKeyLHBUGAFMNLKHOC-UHFFFAOYSA-N
XLogP3.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-(4-ethyl-1,3-thiazol-2-yl)propane-1,3-diamine
CID 62963177
N'-benzyl-N-(6-ethylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 61236239
2-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-2,5-diamine
CID 102767271
2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 80573782
4-[(4-ethyl-1,3-thiazol-2-yl)amino]butan-1-ol
CID 106842633
6-[(4-ethyl-1,3-thiazol-2-yl)amino]hexan-1-ol
CID 103918134
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 84761937
N'-benzyl-N-(5-fluoropyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115749884
N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115620645
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 119835673
methyl 2-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80574916
2-N-[3-[benzyl(methyl)amino]propyl]pyrimidine-2,4-diamine
CID 116795430

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine (CID 62962811) is N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine is CCc1csc(NCCCN(C)Cc2ccccc2)n1.
What is the InChIKey of N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is LHBUGAFMNLKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-15-13-20-16(18-15)17-10-7-11-19(2)12-14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,17,18).
What are the key properties of N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine?
N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 289.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 62962811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).