N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine

C16H20N3O4+ — CID 9311779

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
SMILESCOc1ccc(CCN(C)c2[nH+]cccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H19N3O4/c1-18(16-13(19(20)21)5-4-9-17-16)10-8-12-6-7-14(22-2)15(11-12)23-3/h4-7,9,11H,8,10H2,1-3H3/p+1
InChIKeyNWYJPXKQPUEELW-UHFFFAOYSA-O
MW318.35 g/mol
LogP2.11
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine (PubChem CID 9311779) has the molecular formula C16H20N3O4+ and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
PubChem CID9311779
Molecular FormulaC16H20N3O4+
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
SMILESCOc1ccc(CCN(C)c2[nH+]cccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H19N3O4/c1-18(16-13(19(20)21)5-4-9-17-16)10-8-12-6-7-14(22-2)15(11-12)23-3/h4-7,9,11H,8,10H2,1-3H3/p+1
InChIKeyNWYJPXKQPUEELW-UHFFFAOYSA-O
XLogP2.11
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
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

4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-2-(2-nitrophenoxy)acetamide
CID 17417729
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline
CID 134868865
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170866225
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56575776
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine (CID 9311779) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine is COc1ccc(CCN(C)c2[nH+]cccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
The InChIKey is NWYJPXKQPUEELW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O4/c1-18(16-13(19(20)21)5-4-9-17-16)10-8-12-6-7-14(22-2)15(11-12)23-3/h4-7,9,11H,8,10H2,1-3H3/p+1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine has a molecular weight of 318.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9311779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).