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

C14H19N5O2 — CID 66204679

IUPAC2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1cc(-n2cc(CNC(C)(C)C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-10-7-12(5-6-13(10)19(20)21)18-9-11(16-17-18)8-15-14(2,3)4/h5-7,9,15H,8H2,1-4H3
InChIKeyIHVKXOYQBWLXCN-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.37
Rot. Bonds4

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

2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66204679) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66204679
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1cc(-n2cc(CNC(C)(C)C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-10-7-12(5-6-13(10)19(20)21)18-9-11(16-17-18)8-15-14(2,3)4/h5-7,9,15H,8H2,1-4H3
InChIKeyIHVKXOYQBWLXCN-UHFFFAOYSA-N
XLogP2.37
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.37
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

[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66205851
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 82866046
2-methyl-N-[(1-quinolin-6-yltriazol-4-yl)methyl]propan-2-amine
CID 66206720
N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 82866050
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (CID 66204679) is 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is Cc1cc(-n2cc(CNC(C)(C)C)nn2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is IHVKXOYQBWLXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-10-7-12(5-6-13(10)19(20)21)18-9-11(16-17-18)8-15-14(2,3)4/h5-7,9,15H,8H2,1-4H3.
What are the key properties of 2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 2.37, 4 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-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66204679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).