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

C18H19N5O2 — CID 2328243

IUPACN-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline
SMILESCNc1ccccc1C(C)(C)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C18H19N5O2/c1-18(2,15-6-4-5-7-16(15)19-3)17-12-22(21-20-17)13-8-10-14(11-9-13)23(24)25/h4-12,19H,1-3H3
InChIKeyBYHJRVCGDHLHMY-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.54
Rot. Bonds5

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

N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline (PubChem CID 2328243) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline.

Molecular Properties

Compound NameN-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline
PubChem CID2328243
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline
SMILESCNc1ccccc1C(C)(C)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C18H19N5O2/c1-18(2,15-6-4-5-7-16(15)19-3)17-12-22(21-20-17)13-8-10-14(11-9-13)23(24)25/h4-12,19H,1-3H3
InChIKeyBYHJRVCGDHLHMY-UHFFFAOYSA-N
XLogP3.54
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline?
The IUPAC name of N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline (CID 2328243) is N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline.
What is the SMILES notation for N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline?
The canonical SMILES for N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline is CNc1ccccc1C(C)(C)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline?
The InChIKey is BYHJRVCGDHLHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-18(2,15-6-4-5-7-16(15)19-3)17-12-22(21-20-17)13-8-10-14(11-9-13)23(24)25/h4-12,19H,1-3H3.
What are the key properties of N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline?
N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline has a molecular weight of 337.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline is sourced from PubChem (CID 2328243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).