N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine

C17H21N3O4 — CID 9110580

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCCOc1ccc(CCNc2ncccc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H21N3O4/c1-3-23-15-8-7-13(12-16(15)24-4-2)9-11-19-17-14(20(21)22)6-5-10-18-17/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,18,19)
InChIKeyKCNJSLVJIFQYPI-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.44
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine

N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine (PubChem CID 9110580) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine
PubChem CID9110580
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCCOc1ccc(CCNc2ncccc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H21N3O4/c1-3-23-15-8-7-13(12-16(15)24-4-2)9-11-19-17-14(20(21)22)6-5-10-18-17/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,18,19)
InChIKeyKCNJSLVJIFQYPI-UHFFFAOYSA-N
XLogP3.44
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
CID 9250600
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 3836632
N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126107948
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126075203
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 61068526
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(3-methyl-2-pyridinyl)oxamide
CID 108529757
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 112684451

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine (CID 9110580) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine is CCOc1ccc(CCNc2ncccc2[N+](=O)[O-])cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is KCNJSLVJIFQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-23-15-8-7-13(12-16(15)24-4-2)9-11-19-17-14(20(21)22)6-5-10-18-17/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 331.37 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 9110580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).