N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine

C17H27N5 — CID 125114554

IUPACN',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1nn(C)nc1-c1ccccc1
InChIInChI=1S/C17H27N5/c1-4-22(5-2)13-9-12-18-14-16-17(20-21(3)19-16)15-10-7-6-8-11-15/h6-8,10-11,18H,4-5,9,12-14H2,1-3H3
InChIKeyPAWAOLHSCHGILI-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.30
Rot. Bonds9

About N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine

N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine (PubChem CID 125114554) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine
PubChem CID125114554
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC NameN',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1nn(C)nc1-c1ccccc1
InChIInChI=1S/C17H27N5/c1-4-22(5-2)13-9-12-18-14-16-17(20-21(3)19-16)15-10-7-6-8-11-15/h6-8,10-11,18H,4-5,9,12-14H2,1-3H3
InChIKeyPAWAOLHSCHGILI-UHFFFAOYSA-N
XLogP2.30
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine
CID 63643476
2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine
CID 124806285
2-[3-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]propylamino]ethanol
CID 125114243
N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine
CID 119027529
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
N-[(2-methyl-5-phenyltriazol-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 119027458
N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114903
N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114251
N',N'-diethyl-N-[(2-methylquinolin-4-yl)methyl]propane-1,3-diamine
CID 78943020
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
N',N'-diethyl-N-[(2-methylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 43663207

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine (CID 125114554) is N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine is CCN(CC)CCCNCc1nn(C)nc1-c1ccccc1.
What is the InChIKey of N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
The InChIKey is PAWAOLHSCHGILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-4-22(5-2)13-9-12-18-14-16-17(20-21(3)19-16)15-10-7-6-8-11-15/h6-8,10-11,18H,4-5,9,12-14H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine has a molecular weight of 301.44 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 125114554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).