N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine

C15H20ClN3S — CID 104878492

IUPACN'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ncc(Cl)s1)Cc1ccccc1
InChIInChI=1S/C15H20ClN3S/c1-19(12-13-6-3-2-4-7-13)9-5-8-17-11-15-18-10-14(16)20-15/h2-4,6-7,10,17H,5,8-9,11-12H2,1H3
InChIKeySEWXWDYJGWMFOT-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.41
Rot. Bonds8

About N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine

N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 104878492) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID104878492
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC NameN'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ncc(Cl)s1)Cc1ccccc1
InChIInChI=1S/C15H20ClN3S/c1-19(12-13-6-3-2-4-7-13)9-5-8-17-11-15-18-10-14(16)20-15/h2-4,6-7,10,17H,5,8-9,11-12H2,1H3
InChIKeySEWXWDYJGWMFOT-UHFFFAOYSA-N
XLogP3.41
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.41
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'-benzyl-N-(1H-imidazol-5-ylmethyl)-N'-methylpropane-1,3-diamine
CID 62761727
N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
CID 28577551
N'-benzyl-N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]propane-1,3-diamine
CID 66398289
N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115620645
N'-benzyl-N-(5-fluoropyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115749884
N'-butan-2-yl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 104878961
2-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-2,5-diamine
CID 102767271
N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 79639329
N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 104973899
N'-benzyl-N-(cyclobutylmethyl)-N'-methylpropane-1,3-diamine
CID 65459626
2-[3-[benzyl(methyl)amino]propylamino]-N'-hydroxyethanimidamide
CID 77025961
3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 104878480

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine (CID 104878492) is N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine is CN(CCCNCc1ncc(Cl)s1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is SEWXWDYJGWMFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-19(12-13-6-3-2-4-7-13)9-5-8-17-11-15-18-10-14(16)20-15/h2-4,6-7,10,17H,5,8-9,11-12H2,1H3.
What are the key properties of N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine?
N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 309.87 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 104878492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).