2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine

C14H16N4O3 — CID 80832173

IUPAC2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCOc1ccc(C(C)Nc2nc(N)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3/c1-9(10-3-5-11(21-2)6-4-10)16-14-12(18(19)20)7-8-13(15)17-14/h3-9H,1-2H3,(H3,15,16,17)
InChIKeyIQIABMMRPFPNKQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.75
Rot. Bonds5

About 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine

2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 80832173) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID80832173
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCOc1ccc(C(C)Nc2nc(N)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3/c1-9(10-3-5-11(21-2)6-4-10)16-14-12(18(19)20)7-8-13(15)17-14/h3-9H,1-2H3,(H3,15,16,17)
InChIKeyIQIABMMRPFPNKQ-UHFFFAOYSA-N
XLogP2.75
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
6-methoxy-3-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 115321436
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80749841
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 66196435
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
N-[1-(4-methoxyphenyl)ethyl]-2-nitropyridin-3-amine
CID 115597004
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
6-hydrazinyl-N-[1-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrimidin-4-amine
CID 80924119

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine (CID 80832173) is 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine is COc1ccc(C(C)Nc2nc(N)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is IQIABMMRPFPNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9(10-3-5-11(21-2)6-4-10)16-14-12(18(19)20)7-8-13(15)17-14/h3-9H,1-2H3,(H3,15,16,17).
What are the key properties of 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine?
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 288.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80832173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).