N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine

C15H17N3O3 — CID 60858170

IUPACN-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCOc1ncccc1CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c1-11(12-5-7-14(8-6-12)18(19)20)17-10-13-4-3-9-16-15(13)21-2/h3-9,11,17H,10H2,1-2H3
InChIKeyGMJOXKAGKBTOES-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.85
Rot. Bonds6

About N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine

N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 60858170) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
PubChem CID60858170
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCOc1ncccc1CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c1-11(12-5-7-14(8-6-12)18(19)20)17-10-13-4-3-9-16-15(13)21-2/h3-9,11,17H,10H2,1-2H3
InChIKeyGMJOXKAGKBTOES-UHFFFAOYSA-N
XLogP2.85
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.85
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

(1S)-N-[(2-methoxy-3-pyridinyl)methyl]-1-pyridin-4-ylethanamine
CID 81409770
N-[(3-ethyl-2-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 82732360
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 60858838
(2S)-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 93316993
N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 60860137
1-(4-fluoro-3-methoxyphenyl)-N-[(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 82991384
2-methoxy-4-[1-[(2-methoxy-3-pyridinyl)methylamino]ethyl]phenol
CID 60857683
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
CID 79535598
(1R)-1-(3-fluorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 81364970
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine (CID 60858170) is N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine is COc1ncccc1CNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is GMJOXKAGKBTOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(12-5-7-14(8-6-12)18(19)20)17-10-13-4-3-9-16-15(13)21-2/h3-9,11,17H,10H2,1-2H3.
What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine?
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 287.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 60858170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).