N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine

C20H26N2O3 — CID 57064426

IUPACN-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine
SMILESCc1cccc(C)c1OCC(C)NCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O3/c1-14-6-5-7-15(2)20(14)25-13-17(4)21-12-16(3)18-8-10-19(11-9-18)22(23)24/h5-11,16-17,21H,12-13H2,1-4H3
InChIKeyHGMSXYYQQFZFEM-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.37
Rot. Bonds8

About N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine

N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine (PubChem CID 57064426) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine
PubChem CID57064426
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine
SMILESCc1cccc(C)c1OCC(C)NCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O3/c1-14-6-5-7-15(2)20(14)25-13-17(4)21-12-16(3)18-8-10-19(11-9-18)22(23)24/h5-11,16-17,21H,12-13H2,1-4H3
InChIKeyHGMSXYYQQFZFEM-UHFFFAOYSA-N
XLogP4.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.37
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

1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol
CID 52539957
N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide
CID 69379381
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
(2R)-2-(2,6-dimethylphenoxy)-N-(4-nitrophenyl)propanamide
CID 9297382
2,6-dichloro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702472
1-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(4-propan-2-ylphenyl)urea
CID 3871734
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 122158014
4-cyano-N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzenesulfonamide
CID 25047906

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine?
The IUPAC name of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine (CID 57064426) is N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine.
What is the SMILES notation for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine?
The canonical SMILES for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine is Cc1cccc(C)c1OCC(C)NCC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine?
The InChIKey is HGMSXYYQQFZFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-6-5-7-15(2)20(14)25-13-17(4)21-12-16(3)18-8-10-19(11-9-18)22(23)24/h5-11,16-17,21H,12-13H2,1-4H3.
What are the key properties of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine?
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine has a molecular weight of 342.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine is sourced from PubChem (CID 57064426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).