N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine

C14H20N6O3 — CID 20818467

IUPACN-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine
SMILESCc1ccc(OCCCNc2nc(NO)nc(NO)n2)c(C)c1
InChIInChI=1S/C14H20N6O3/c1-9-4-5-11(10(2)8-9)23-7-3-6-15-12-16-13(19-21)18-14(17-12)20-22/h4-5,8,21-22H,3,6-7H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyVVTLSHQYNPBJBR-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.97
Rot. Bonds8

About N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine

N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine (PubChem CID 20818467) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine
PubChem CID20818467
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC NameN-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine
SMILESCc1ccc(OCCCNc2nc(NO)nc(NO)n2)c(C)c1
InChIInChI=1S/C14H20N6O3/c1-9-4-5-11(10(2)8-9)23-7-3-6-15-12-16-13(19-21)18-14(17-12)20-22/h4-5,8,21-22H,3,6-7H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyVVTLSHQYNPBJBR-UHFFFAOYSA-N
XLogP1.97
TPSA124.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 54796641
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N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
N-[3-(2,4-dimethylphenoxy)propyl]methanesulfonamide
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5-(2,4-dimethylphenoxy)-2-methyl-2-(methylamino)pentan-1-ol
CID 64803899
4-(2,4-dimethylphenoxy)-N-ethylbutan-1-amine
CID 62452410
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
N-[2-(2,5-dimethylphenoxy)ethyl]-2,4-dimethylaniline
CID 54796581
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine?
The IUPAC name of N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine (CID 20818467) is N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine.
What is the SMILES notation for N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine?
The canonical SMILES for N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine is Cc1ccc(OCCCNc2nc(NO)nc(NO)n2)c(C)c1.
What is the InChIKey of N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine?
The InChIKey is VVTLSHQYNPBJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-9-4-5-11(10(2)8-9)23-7-3-6-15-12-16-13(19-21)18-14(17-12)20-22/h4-5,8,21-22H,3,6-7H2,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine?
N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine has a molecular weight of 320.35 g/mol, XLogP of 1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine is sourced from PubChem (CID 20818467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).