N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine

C17H20N4O3 — CID 3717617

IUPACN-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESCOc1cc(C)c(C=NNc2ccc([N+](=O)[O-])cn2)cc1C(C)C
InChIInChI=1S/C17H20N4O3/c1-11(2)15-8-13(12(3)7-16(15)24-4)9-19-20-17-6-5-14(10-18-17)21(22)23/h5-11H,1-4H3,(H,18,20)
InChIKeyGUIROXCTPPWDMA-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.88
Rot. Bonds6

About N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine

N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine (PubChem CID 3717617) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
PubChem CID3717617
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESCOc1cc(C)c(C=NNc2ccc([N+](=O)[O-])cn2)cc1C(C)C
InChIInChI=1S/C17H20N4O3/c1-11(2)15-8-13(12(3)7-16(15)24-4)9-19-20-17-6-5-14(10-18-17)21(22)23/h5-11H,1-4H3,(H,18,20)
InChIKeyGUIROXCTPPWDMA-UHFFFAOYSA-N
XLogP3.88
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
CID 5056187
5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine
CID 99885793
N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-5-nitropyridin-2-amine
CID 50859785
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
2,3-dibromo-6-ethoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3744788
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3645507
2-ethoxy-6-iodo-4-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137152057

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine (CID 3717617) is N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine is COc1cc(C)c(C=NNc2ccc([N+](=O)[O-])cn2)cc1C(C)C.
What is the InChIKey of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is GUIROXCTPPWDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(2)15-8-13(12(3)7-16(15)24-4)9-19-20-17-6-5-14(10-18-17)21(22)23/h5-11H,1-4H3,(H,18,20).
What are the key properties of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 328.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 3717617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).