N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine

C18H19N5O7 — CID 24792203

IUPACN-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine
SMILESCc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O7/c1-12-5-6-17(15(9-12)22(26)27)30-18-10-13(19-20-7-3-2-4-8-20)14(21(24)25)11-16(18)23(28)29/h5-6,9-11,19H,2-4,7-8H2,1H3
InChIKeyWBMOKROBRKIHSU-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.32
Rot. Bonds7

About N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine

N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine (PubChem CID 24792203) has the molecular formula C18H19N5O7 and a molecular weight of 417.38 g/mol. Its IUPAC name is N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine.

Molecular Properties

Compound NameN-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine
PubChem CID24792203
Molecular FormulaC18H19N5O7
Molecular Weight417.38 g/mol
Exact Mass417.13
IUPAC NameN-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine
SMILESCc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O7/c1-12-5-6-17(15(9-12)22(26)27)30-18-10-13(19-20-7-3-2-4-8-20)14(21(24)25)11-16(18)23(28)29/h5-6,9-11,19H,2-4,7-8H2,1H3
InChIKeyWBMOKROBRKIHSU-UHFFFAOYSA-N
XLogP4.32
TPSA153.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
N-(5-methoxy-2-nitrophenyl)piperidin-1-amine
CID 83026142
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
N-methyl-4-nitro-3-(piperidin-1-ylamino)benzamide
CID 83026041
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
5-methyl-2-(4-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 107930807
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine?
The IUPAC name of N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine (CID 24792203) is N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine.
What is the SMILES notation for N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine?
The canonical SMILES for N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine is Cc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine?
The InChIKey is WBMOKROBRKIHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O7/c1-12-5-6-17(15(9-12)22(26)27)30-18-10-13(19-20-7-3-2-4-8-20)14(21(24)25)11-16(18)23(28)29/h5-6,9-11,19H,2-4,7-8H2,1H3.
What are the key properties of N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine?
N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine has a molecular weight of 417.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methyl-2-nitrophenoxy)-2,4-dinitrophenyl]piperidin-1-amine is sourced from PubChem (CID 24792203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).