4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine

C22H32N2O3 — CID 70392196

IUPAC4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
SMILESCCCCNCCC.CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO3.C7H17N/c1-2-12-8-9-15(14(10-12)16(17)18)19-11-13-6-4-3-5-7-13;1-3-5-7-8-6-4-2/h3-10H,2,11H2,1H3;8H,3-7H2,1-2H3
InChIKeyMSEOBDKELGZENP-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.52
Rot. Bonds10

About 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine

4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine (PubChem CID 70392196) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine.

Molecular Properties

Compound Name4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
PubChem CID70392196
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
SMILESCCCCNCCC.CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO3.C7H17N/c1-2-12-8-9-15(14(10-12)16(17)18)19-11-13-6-4-3-5-7-13;1-3-5-7-8-6-4-2/h3-10H,2,11H2,1H3;8H,3-7H2,1-2H3
InChIKeyMSEOBDKELGZENP-UHFFFAOYSA-N
XLogP5.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.52
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-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
CID 54125663
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
CID 66988863
1-(4-ethyl-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335213
4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
CID 70411446
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
CID 70392929
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine?
The IUPAC name of 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine (CID 70392196) is 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine.
What is the SMILES notation for 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine?
The canonical SMILES for 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine is CCCCNCCC.CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine?
The InChIKey is MSEOBDKELGZENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C7H17N/c1-2-12-8-9-15(14(10-12)16(17)18)19-11-13-6-4-3-5-7-13;1-3-5-7-8-6-4-2/h3-10H,2,11H2,1H3;8H,3-7H2,1-2H3.
What are the key properties of 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine?
4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine has a molecular weight of 372.51 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine is sourced from PubChem (CID 70392196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).