1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine

C19H24N2O3 — CID 170864583

IUPAC1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine
SMILESCC(N)Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24N2O3/c1-13(20)11-14-12-16(21(22)23)7-10-18(14)24-17-8-5-15(6-9-17)19(2,3)4/h5-10,12-13H,11,20H2,1-4H3
InChIKeyLIPKWBBNBHRNPZ-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.57
Rot. Bonds5

About 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine

1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine (PubChem CID 170864583) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine
PubChem CID170864583
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine
SMILESCC(N)Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24N2O3/c1-13(20)11-14-12-16(21(22)23)7-10-18(14)24-17-8-5-15(6-9-17)19(2,3)4/h5-10,12-13H,11,20H2,1-4H3
InChIKeyLIPKWBBNBHRNPZ-UHFFFAOYSA-N
XLogP4.57
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.57
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

5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
(1S)-1-[4-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370003
1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 170872668
(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
CID 63370156
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine (CID 170864583) is 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine is CC(N)Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine?
The InChIKey is LIPKWBBNBHRNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13(20)11-14-12-16(21(22)23)7-10-18(14)24-17-8-5-15(6-9-17)19(2,3)4/h5-10,12-13H,11,20H2,1-4H3.
What are the key properties of 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine?
1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine has a molecular weight of 328.41 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine is sourced from PubChem (CID 170864583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).