N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine

C13H18N4 — CID 113375127

IUPACN-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine
SMILESCc1cc(C)cc(CNCCn2ccnn2)c1
InChIInChI=1S/C13H18N4/c1-11-7-12(2)9-13(8-11)10-14-3-5-17-6-4-15-16-17/h4,6-9,14H,3,5,10H2,1-2H3
InChIKeyLAEDPHVYQFYIPZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.68
Rot. Bonds5

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

N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine (PubChem CID 113375127) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine
PubChem CID113375127
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine
SMILESCc1cc(C)cc(CNCCn2ccnn2)c1
InChIInChI=1S/C13H18N4/c1-11-7-12(2)9-13(8-11)10-14-3-5-17-6-4-15-16-17/h4,6-9,14H,3,5,10H2,1-2H3
InChIKeyLAEDPHVYQFYIPZ-UHFFFAOYSA-N
XLogP1.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.68
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-[(5-methyl-3-pyridinyl)methyl]-2-(triazol-1-yl)ethanamine
CID 102881039
N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine
CID 113375117
N-[(2-methyltetrazol-5-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 107042671
3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 103263491
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 106937288
N'-hydroxy-4-[[2-(triazol-1-yl)ethylamino]methyl]pyridine-2-carboximidamide
CID 136824793
N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide
CID 114483081
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 104879611
4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
CID 107904778
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103351045
2-(2-methylpyrazol-3-yl)-N-[2-(triazol-1-yl)ethyl]ethanamine
CID 103002040
4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine
CID 103088367

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine (CID 113375127) is N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine is Cc1cc(C)cc(CNCCn2ccnn2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine?
The InChIKey is LAEDPHVYQFYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11-7-12(2)9-13(8-11)10-14-3-5-17-6-4-15-16-17/h4,6-9,14H,3,5,10H2,1-2H3.
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine?
N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine has a molecular weight of 230.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine is sourced from PubChem (CID 113375127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).