N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine

C15H17N3O3 — CID 114699646

IUPACN-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCc1cnccc1CNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c1-12-10-16-7-6-13(12)11-17-8-9-21-15-4-2-14(3-5-15)18(19)20/h2-7,10,17H,8-9,11H2,1H3
InChIKeyYSFRHGKFIFDAQZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds7

About N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine

N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine (PubChem CID 114699646) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
PubChem CID114699646
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESCc1cnccc1CNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c1-12-10-16-7-6-13(12)11-17-8-9-21-15-4-2-14(3-5-15)18(19)20/h2-7,10,17H,8-9,11H2,1H3
InChIKeyYSFRHGKFIFDAQZ-UHFFFAOYSA-N
XLogP2.47
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106372327
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
2-ethoxy-N-[(3-methyl-4-pyridinyl)methyl]ethanamine
CID 114699562
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106371557
N-[(3-methyl-4-pyridinyl)methyl]-2-propoxyethanamine
CID 106452631
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 61462949

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine?
The IUPAC name of N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine (CID 114699646) is N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine.
What is the SMILES notation for N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine?
The canonical SMILES for N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine is Cc1cnccc1CNCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine?
The InChIKey is YSFRHGKFIFDAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-12-10-16-7-6-13(12)11-17-8-9-21-15-4-2-14(3-5-15)18(19)20/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine?
N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine has a molecular weight of 287.32 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine is sourced from PubChem (CID 114699646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).