1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine

C13H15N3O3 — CID 103275436

IUPAC1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H15N3O3/c1-9-3-4-11(5-12(9)16(17)18)7-14-8-13-15-6-10(2)19-13/h3-6,14H,7-8H2,1-2H3
InChIKeyORTSJIVHJVHJEB-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.49
Rot. Bonds5

About 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine

1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine (PubChem CID 103275436) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
PubChem CID103275436
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H15N3O3/c1-9-3-4-11(5-12(9)16(17)18)7-14-8-13-15-6-10(2)19-13/h3-6,14H,7-8H2,1-2H3
InChIKeyORTSJIVHJVHJEB-UHFFFAOYSA-N
XLogP2.49
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.49
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

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 103275097
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
1-(4-methyl-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960854
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-phenylmethanamine
CID 103738795
4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 113252142
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
1-(4-methyl-3-nitrophenyl)-N-(pyridazin-3-ylmethyl)methanamine
CID 106834213
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106372327
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine (CID 103275436) is 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine is Cc1cnc(CNCc2ccc(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The InChIKey is ORTSJIVHJVHJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-3-4-11(5-12(9)16(17)18)7-14-8-13-15-6-10(2)19-13/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine has a molecular weight of 261.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine is sourced from PubChem (CID 103275436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).