N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine

C17H21N3O3 — CID 133347347

IUPACN-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine
SMILESCc1ccc(CNc2ncccc2[N+](=O)[O-])c(OC(C)(C)C)c1
InChIInChI=1S/C17H21N3O3/c1-12-7-8-13(15(10-12)23-17(2,3)4)11-19-16-14(20(21)22)6-5-9-18-16/h5-10H,11H2,1-4H3,(H,18,19)
InChIKeyRXOKDHZSGSISPJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.09
Rot. Bonds5

About N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine

N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine (PubChem CID 133347347) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine
PubChem CID133347347
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine
SMILESCc1ccc(CNc2ncccc2[N+](=O)[O-])c(OC(C)(C)C)c1
InChIInChI=1S/C17H21N3O3/c1-12-7-8-13(15(10-12)23-17(2,3)4)11-19-16-14(20(21)22)6-5-9-18-16/h5-10H,11H2,1-4H3,(H,18,19)
InChIKeyRXOKDHZSGSISPJ-UHFFFAOYSA-N
XLogP4.09
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133347372
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 112549966
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine (CID 133347347) is N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine is Cc1ccc(CNc2ncccc2[N+](=O)[O-])c(OC(C)(C)C)c1.
What is the InChIKey of N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine?
The InChIKey is RXOKDHZSGSISPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-7-8-13(15(10-12)23-17(2,3)4)11-19-16-14(20(21)22)6-5-9-18-16/h5-10H,11H2,1-4H3,(H,18,19).
What are the key properties of N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine?
N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine has a molecular weight of 315.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133347347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).