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

C14H20N4O — CID 60975960

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine
SMILESCc1nnc(CNCCCOc2ccccc2)n1C
InChIInChI=1S/C14H20N4O/c1-12-16-17-14(18(12)2)11-15-9-6-10-19-13-7-4-3-5-8-13/h3-5,7-8,15H,6,9-11H2,1-2H3
InChIKeyADUWGRLVHNSNMW-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.68
Rot. Bonds7

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine (PubChem CID 60975960) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine
PubChem CID60975960
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine
SMILESCc1nnc(CNCCCOc2ccccc2)n1C
InChIInChI=1S/C14H20N4O/c1-12-16-17-14(18(12)2)11-15-9-6-10-19-13-7-4-3-5-8-13/h3-5,7-8,15H,6,9-11H2,1-2H3
InChIKeyADUWGRLVHNSNMW-UHFFFAOYSA-N
XLogP1.68
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.68
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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418144
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005404
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[(5-methyl-2-pyridinyl)methyl]-3-phenoxypropan-1-amine
CID 80708453
2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111005412
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine
CID 64974387
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentan-2-ol
CID 106131673
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146
3-phenoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
CID 66163380

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine (CID 60975960) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine is Cc1nnc(CNCCCOc2ccccc2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is ADUWGRLVHNSNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-12-16-17-14(18(12)2)11-15-9-6-10-19-13-7-4-3-5-8-13/h3-5,7-8,15H,6,9-11H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 260.34 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 60975960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).