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

C14H19N5O2 — CID 66192281

IUPAC2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1cn(Cc2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H19N5O2/c1-11(2)7-15-8-13-10-18(17-16-13)9-12-4-3-5-14(6-12)19(20)21/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyQOSLZVQIAKPOMK-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.98
Rot. Bonds7

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

2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66192281) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66192281
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1cn(Cc2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H19N5O2/c1-11(2)7-15-8-13-10-18(17-16-13)9-12-4-3-5-14(6-12)19(20)21/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyQOSLZVQIAKPOMK-UHFFFAOYSA-N
XLogP1.98
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191718
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706
2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 63965278
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66193266

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66192281) is 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine is CC(C)CNCc1cn(Cc2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is QOSLZVQIAKPOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-11(2)7-15-8-13-10-18(17-16-13)9-12-4-3-5-14(6-12)19(20)21/h3-6,10-11,15H,7-9H2,1-2H3.
What are the key properties of 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66192281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).