6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine

C14H18N6O3 — CID 21349322

IUPAC6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(NC(C)COCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H18N6O3/c1-9(16-14-18-10(2)17-13(15)19-14)7-23-8-11-4-3-5-12(6-11)20(21)22/h3-6,9H,7-8H2,1-2H3,(H3,15,16,17,18,19)
InChIKeyQJYBEBAYXMAXSE-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.69
Rot. Bonds7

About 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine

6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 21349322) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID21349322
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(NC(C)COCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H18N6O3/c1-9(16-14-18-10(2)17-13(15)19-14)7-23-8-11-4-3-5-12(6-11)20(21)22/h3-6,9H,7-8H2,1-2H3,(H3,15,16,17,18,19)
InChIKeyQJYBEBAYXMAXSE-UHFFFAOYSA-N
XLogP1.69
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate
CID 21349345
N-methyl-1-[(3-nitrophenyl)methoxy]methanamine
CID 175338015
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62341856
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate
CID 86609359
N-[(3-nitrophenyl)methoxy]propan-1-amine
CID 176640003
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
N-methyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]butan-2-amine
CID 15059570
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine (CID 21349322) is 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine is Cc1nc(N)nc(NC(C)COCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QJYBEBAYXMAXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-9(16-14-18-10(2)17-13(15)19-14)7-23-8-11-4-3-5-12(6-11)20(21)22/h3-6,9H,7-8H2,1-2H3,(H3,15,16,17,18,19).
What are the key properties of 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine?
6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 318.34 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21349322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).