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

C14H20N4 — CID 66204430

IUPACN-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C14H20N4/c1-4-7-15-9-13-10-18(17-16-13)14-6-5-11(2)12(3)8-14/h5-6,8,10,15H,4,7,9H2,1-3H3
InChIKeyHKHMXAIUHUESCR-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.38
Rot. Bonds5

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

N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66204430) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66204430
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C14H20N4/c1-4-7-15-9-13-10-18(17-16-13)14-6-5-11(2)12(3)8-14/h5-6,8,10,15H,4,7,9H2,1-3H3
InChIKeyHKHMXAIUHUESCR-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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Related Compounds

N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107622995
N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66204480
2-[1-(3,4-dimethylphenyl)triazol-4-yl]ethanol
CID 62399390
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 113374462
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66207331
N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205081
N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
CID 66204894
N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66205066
N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204265
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine (CID 66204430) is N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2ccc(C)c(C)c2)nn1.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is HKHMXAIUHUESCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-7-15-9-13-10-18(17-16-13)14-6-5-11(2)12(3)8-14/h5-6,8,10,15H,4,7,9H2,1-3H3.
What are the key properties of N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(3,4-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-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66204430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).