N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine

C13H20N2O3 — CID 104760132

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCc1c(CNCCOC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-7-14-9-12-5-4-6-13(11(12)3)15(16)17/h4-6,10,14H,7-9H2,1-3H3
InChIKeyJESSTXGSTXYOHK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.42
Rot. Bonds7

About N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine

N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine (PubChem CID 104760132) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
PubChem CID104760132
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCc1c(CNCCOC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-7-14-9-12-5-4-6-13(11(12)3)15(16)17/h4-6,10,14H,7-9H2,1-3H3
InChIKeyJESSTXGSTXYOHK-UHFFFAOYSA-N
XLogP2.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-cyclohexyloxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 63828219
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
N-[(2-methylphenyl)methyl]-2-propan-2-yloxyethanamine
CID 60695109

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine (CID 104760132) is N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine is Cc1c(CNCCOC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
The InChIKey is JESSTXGSTXYOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)18-8-7-14-9-12-5-4-6-13(11(12)3)15(16)17/h4-6,10,14H,7-9H2,1-3H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine has a molecular weight of 252.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104760132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).