1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol

C25H28N2O5 — CID 132591771

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol
SMILESCCc1ccc(C(CC(O)c2ccc(OC)c(OC)c2)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H28N2O5/c1-4-17-8-10-18(11-9-17)22(26-20-6-5-7-21(15-20)27(29)30)16-23(28)19-12-13-24(31-2)25(14-19)32-3/h5-15,22-23,26,28H,4,16H2,1-3H3
InChIKeyMLPVTDLPDKMBGP-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.45
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol

1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol (PubChem CID 132591771) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol
PubChem CID132591771
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol
SMILESCCc1ccc(C(CC(O)c2ccc(OC)c(OC)c2)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H28N2O5/c1-4-17-8-10-18(11-9-17)22(26-20-6-5-7-21(15-20)27(29)30)16-23(28)19-12-13-24(31-2)25(14-19)32-3/h5-15,22-23,26,28H,4,16H2,1-3H3
InChIKeyMLPVTDLPDKMBGP-UHFFFAOYSA-N
XLogP5.45
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(4-ethylphenyl)-1-(4-methylphenyl)-3-(3-nitroanilino)propan-1-ol
CID 132591813
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591782
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
CID 132592679
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
1-(3,4-dimethoxyphenyl)-3-(3-methylanilino)-3-(4-nitrophenyl)propan-1-one
CID 132592335
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 132591765
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol (CID 132591771) is 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol is CCc1ccc(C(CC(O)c2ccc(OC)c(OC)c2)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol?
The InChIKey is MLPVTDLPDKMBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-17-8-10-18(11-9-17)22(26-20-6-5-7-21(15-20)27(29)30)16-23(28)19-12-13-24(31-2)25(14-19)32-3/h5-15,22-23,26,28H,4,16H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol?
1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol has a molecular weight of 436.51 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3-(3-nitroanilino)propan-1-ol is sourced from PubChem (CID 132591771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).