1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine

C12H18N2O3 — CID 82720069

IUPAC1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
SMILESCc1ccc(CNOC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9-5-6-10(7-11(9)14(15)16)8-13-17-12(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyVYTHXEYNJJEZCS-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.72
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine

1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine (PubChem CID 82720069) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
PubChem CID82720069
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
SMILESCc1ccc(CNOC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9-5-6-10(7-11(9)14(15)16)8-13-17-12(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyVYTHXEYNJJEZCS-UHFFFAOYSA-N
XLogP2.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.72
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

2-[(4-methyl-3-nitrophenyl)methylamino]oxyacetamide
CID 112673285
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
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-[(2-methylpropan-2-yl)oxy]methanamine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine (CID 82720069) is 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine is Cc1ccc(CNOC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine?
The InChIKey is VYTHXEYNJJEZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-5-6-10(7-11(9)14(15)16)8-13-17-12(2,3)4/h5-7,13H,8H2,1-4H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine?
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine has a molecular weight of 238.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine is sourced from PubChem (CID 82720069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).