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

C13H20N2O3 — CID 82719569

IUPAC1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCc1ccc(C(C)NOC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9-6-7-11(8-12(9)15(16)17)10(2)14-18-13(3,4)5/h6-8,10,14H,1-5H3
InChIKeyXKIDTCDOOLVHAX-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.28
Rot. Bonds4

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

1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine (PubChem CID 82719569) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
PubChem CID82719569
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCc1ccc(C(C)NOC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9-6-7-11(8-12(9)15(16)17)10(2)14-18-13(3,4)5/h6-8,10,14H,1-5H3
InChIKeyXKIDTCDOOLVHAX-UHFFFAOYSA-N
XLogP3.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.28
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

N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
CID 107236963
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210240

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine (CID 82719569) is 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine is Cc1ccc(C(C)NOC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
The InChIKey is XKIDTCDOOLVHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-6-7-11(8-12(9)15(16)17)10(2)14-18-13(3,4)5/h6-8,10,14H,1-5H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine has a molecular weight of 252.31 g/mol, XLogP of 3.28, 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]ethanamine is sourced from PubChem (CID 82719569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).