N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine

C14H22N2O3 — CID 103114868

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCc1c(CNCCOC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-11-12(6-5-7-13(11)16(17)18)10-15-8-9-19-14(2,3)4/h5-7,15H,8-10H2,1-4H3
InChIKeyAPPIKBJGOVWBMT-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.81
Rot. Bonds6

About N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine

N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine (PubChem CID 103114868) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
PubChem CID103114868
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCc1c(CNCCOC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-11-12(6-5-7-13(11)16(17)18)10-15-8-9-19-14(2,3)4/h5-7,15H,8-10H2,1-4H3
InChIKeyAPPIKBJGOVWBMT-UHFFFAOYSA-N
XLogP2.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.81
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-propan-2-yloxyethanamine
CID 104760132
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
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
2-(2-methoxyethylamino)-N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103109333
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine (CID 103114868) is N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine is Cc1c(CNCCOC(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
The InChIKey is APPIKBJGOVWBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11-12(6-5-7-13(11)16(17)18)10-15-8-9-19-14(2,3)4/h5-7,15H,8-10H2,1-4H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine has a molecular weight of 266.34 g/mol, XLogP of 2.81, 6 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-[(2-methylpropan-2-yl)oxy]ethanamine is sourced from PubChem (CID 103114868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).