1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine

C15H17N3O3 — CID 114955368

IUPAC1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCc1cnccc1C
InChIInChI=1S/C15H17N3O3/c1-11-5-6-16-9-13(11)10-17-8-12-7-14(18(19)20)3-4-15(12)21-2/h3-7,9,17H,8,10H2,1-2H3
InChIKeyKYOROFLZYOFMAB-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.60
Rot. Bonds6

About 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine

1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine (PubChem CID 114955368) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
PubChem CID114955368
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCc1cnccc1C
InChIInChI=1S/C15H17N3O3/c1-11-5-6-16-9-13(11)10-17-8-12-7-14(18(19)20)3-4-15(12)21-2/h3-7,9,17H,8,10H2,1-2H3
InChIKeyKYOROFLZYOFMAB-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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

4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 106371637
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline
CID 114956668
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 78942120
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
1-(2-methoxy-5-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399397
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine (CID 114955368) is 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine is COc1ccc([N+](=O)[O-])cc1CNCc1cnccc1C.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine?
The InChIKey is KYOROFLZYOFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-5-6-16-9-13(11)10-17-8-12-7-14(18(19)20)3-4-15(12)21-2/h3-7,9,17H,8,10H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine?
1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine has a molecular weight of 287.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine is sourced from PubChem (CID 114955368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).