N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine

C14H20N4 — CID 62275974

IUPACN-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H20N4/c1-4-5-15-9-13-10-16-18(17-13)14-7-11(2)6-12(3)8-14/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyRWSKMJBFJAZKHB-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.38
Rot. Bonds5

About N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine

N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 62275974) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID62275974
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H20N4/c1-4-5-15-9-13-10-16-18(17-13)14-7-11(2)6-12(3)8-14/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyRWSKMJBFJAZKHB-UHFFFAOYSA-N
XLogP2.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine (CID 62275974) is N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2cc(C)cc(C)c2)n1.
What is the InChIKey of N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is RWSKMJBFJAZKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-5-15-9-13-10-16-18(17-13)14-7-11(2)6-12(3)8-14/h6-8,10,15H,4-5,9H2,1-3H3.
What are the key properties of N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 244.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62275974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).