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

C28H41N5 — CID 125114768

IUPACN',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1
InChIInChI=1S/C28H41N5/c1-4-6-18-32(19-7-5-2)20-12-17-29-22-27-28(26-15-9-8-10-16-26)31-33(30-27)23-25-14-11-13-24(3)21-25/h8-11,13-16,21,29H,4-7,12,17-20,22-23H2,1-3H3
InChIKeyWJGACFHAFPRJJQ-UHFFFAOYSA-N
MW447.67 g/mol
LogP5.68
Rot. Bonds15

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

N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine (PubChem CID 125114768) has the molecular formula C28H41N5 and a molecular weight of 447.67 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
PubChem CID125114768
Molecular FormulaC28H41N5
Molecular Weight447.67 g/mol
Exact Mass447.34
IUPAC NameN',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1
InChIInChI=1S/C28H41N5/c1-4-6-18-32(19-7-5-2)20-12-17-29-22-27-28(26-15-9-8-10-16-26)31-33(30-27)23-25-14-11-13-24(3)21-25/h8-11,13-16,21,29H,4-7,12,17-20,22-23H2,1-3H3
InChIKeyWJGACFHAFPRJJQ-UHFFFAOYSA-N
XLogP5.68
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124800161
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
(2S)-1-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124801639
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 125115087
2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 125115155
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
CID 125114753
N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 125114251

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine (CID 125114768) is N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1.
What is the InChIKey of N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
The InChIKey is WJGACFHAFPRJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5/c1-4-6-18-32(19-7-5-2)20-12-17-29-22-27-28(26-15-9-8-10-16-26)31-33(30-27)23-25-14-11-13-24(3)21-25/h8-11,13-16,21,29H,4-7,12,17-20,22-23H2,1-3H3.
What are the key properties of N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine has a molecular weight of 447.67 g/mol, XLogP of 5.68, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 125114768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).