1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine

C13H20N2O3 — CID 115900293

IUPAC1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
SMILESCC(C)OCCNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-7-14-11(3)12-5-4-6-13(9-12)15(16)17/h4-6,9-11,14H,7-8H2,1-3H3
InChIKeyWGFHHUVDHATBEK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.67
Rot. Bonds7

About 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine

1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine (PubChem CID 115900293) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
PubChem CID115900293
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
SMILESCC(C)OCCNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-10(2)18-8-7-14-11(3)12-5-4-6-13(9-12)15(16)17/h4-6,9-11,14H,7-8H2,1-3H3
InChIKeyWGFHHUVDHATBEK-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60682075
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine?
The IUPAC name of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine (CID 115900293) is 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine is CC(C)OCCNC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine?
The InChIKey is WGFHHUVDHATBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)18-8-7-14-11(3)12-5-4-6-13(9-12)15(16)17/h4-6,9-11,14H,7-8H2,1-3H3.
What are the key properties of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine?
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine has a molecular weight of 252.31 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine is sourced from PubChem (CID 115900293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).