N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine

C14H16N3O3+ — CID 7448389

IUPACN-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine
SMILESCOc1ccc(CCNc2ccc([N+](=O)[O-])c[nH+]2)cc1
InChIInChI=1S/C14H15N3O3/c1-20-13-5-2-11(3-6-13)8-9-15-14-7-4-12(10-16-14)17(18)19/h2-7,10H,8-9H2,1H3,(H,15,16)/p+1
InChIKeySDWRIGXVPZQCQN-UHFFFAOYSA-O
MW274.30 g/mol
LogP2.07
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine

N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine (PubChem CID 7448389) has the molecular formula C14H16N3O3+ and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine
PubChem CID7448389
Molecular FormulaC14H16N3O3+
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine
SMILESCOc1ccc(CCNc2ccc([N+](=O)[O-])c[nH+]2)cc1
InChIInChI=1S/C14H15N3O3/c1-20-13-5-2-11(3-6-13)8-9-15-14-7-4-12(10-16-14)17(18)19/h2-7,10H,8-9H2,1H3,(H,15,16)/p+1
InChIKeySDWRIGXVPZQCQN-UHFFFAOYSA-O
XLogP2.07
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate
CID 7101363
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
N-[3-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 133287452
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
4-methoxy-4-methyl-N-[2-(4-nitrophenyl)ethyl]pentan-2-amine
CID 61220619
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine (CID 7448389) is N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine is COc1ccc(CCNc2ccc([N+](=O)[O-])c[nH+]2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine?
The InChIKey is SDWRIGXVPZQCQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O3/c1-20-13-5-2-11(3-6-13)8-9-15-14-7-4-12(10-16-14)17(18)19/h2-7,10H,8-9H2,1H3,(H,15,16)/p+1.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine?
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine has a molecular weight of 274.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 7448389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).