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

C15H22N4O — CID 66192386

IUPACN-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCCOc2ccccc2)nn1
InChIInChI=1S/C15H22N4O/c1-2-9-16-12-14-13-19(18-17-14)10-6-11-20-15-7-4-3-5-8-15/h3-5,7-8,13,16H,2,6,9-12H2,1H3
InChIKeyBWOUUOJPBLNMDJ-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.25
Rot. Bonds9

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

N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66192386) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66192386
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCCOc2ccccc2)nn1
InChIInChI=1S/C15H22N4O/c1-2-9-16-12-14-13-19(18-17-14)10-6-11-20-15-7-4-3-5-8-15/h3-5,7-8,13,16H,2,6,9-12H2,1H3
InChIKeyBWOUUOJPBLNMDJ-UHFFFAOYSA-N
XLogP2.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.25
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

N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]ethanesulfonamide
CID 131961836
N-[(1-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine
CID 66216655
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62450398
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
CID 66191990
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449883
N-[[1-[2-[2-(diethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62458984
N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide
CID 66193355

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine (CID 66192386) is N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCCOc2ccccc2)nn1.
What is the InChIKey of N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is BWOUUOJPBLNMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-2-9-16-12-14-13-19(18-17-14)10-6-11-20-15-7-4-3-5-8-15/h3-5,7-8,13,16H,2,6,9-12H2,1H3.
What are the key properties of N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 274.37 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66192386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).