2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine

C33H36N2O4 — CID 54125663

IUPAC2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
SMILESCCCc1cc(OCc2ccccc2)ccc1CCNCCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H36N2O4/c1-2-9-30-23-31(38-24-27-10-5-3-6-11-27)16-15-29(30)19-21-34-20-18-26-14-17-33(32(22-26)35(36)37)39-25-28-12-7-4-8-13-28/h3-8,10-17,22-23,34H,2,9,18-21,24-25H2,1H3
InChIKeyNQTUETTUNNRZAV-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.08
Rot. Bonds15

About 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine

2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine (PubChem CID 54125663) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
PubChem CID54125663
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
SMILESCCCc1cc(OCc2ccccc2)ccc1CCNCCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H36N2O4/c1-2-9-30-23-31(38-24-27-10-5-3-6-11-27)16-15-29(30)19-21-34-20-18-26-14-17-33(32(22-26)35(36)37)39-25-28-12-7-4-8-13-28/h3-8,10-17,22-23,34H,2,9,18-21,24-25H2,1H3
InChIKeyNQTUETTUNNRZAV-UHFFFAOYSA-N
XLogP7.08
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
CID 70392196
[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea
CID 70412957
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
CID 70392929
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
CID 11376403
4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
CID 70411446
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde
CID 5255407
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine?
The IUPAC name of 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine (CID 54125663) is 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine.
What is the SMILES notation for 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine?
The canonical SMILES for 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine is CCCc1cc(OCc2ccccc2)ccc1CCNCCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine?
The InChIKey is NQTUETTUNNRZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-2-9-30-23-31(38-24-27-10-5-3-6-11-27)16-15-29(30)19-21-34-20-18-26-14-17-33(32(22-26)35(36)37)39-25-28-12-7-4-8-13-28/h3-8,10-17,22-23,34H,2,9,18-21,24-25H2,1H3.
What are the key properties of 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine?
2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine has a molecular weight of 524.66 g/mol, XLogP of 7.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine is sourced from PubChem (CID 54125663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).