3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine

C21H26N2O3 — CID 54404368

IUPAC3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
SMILESCC1CN(CCc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C21H26N2O3/c1-16-13-22(14-17(16)2)11-10-18-8-9-21(20(12-18)23(24)25)26-15-19-6-4-3-5-7-19/h3-9,12,16-17H,10-11,13-15H2,1-2H3
InChIKeyVPPXODIFIJPCMN-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.30
Rot. Bonds7

About 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine

3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine (PubChem CID 54404368) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
PubChem CID54404368
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
SMILESCC1CN(CCc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C21H26N2O3/c1-16-13-22(14-17(16)2)11-10-18-8-9-21(20(12-18)23(24)25)26-15-19-6-4-3-5-7-19/h3-9,12,16-17H,10-11,13-15H2,1-2H3
InChIKeyVPPXODIFIJPCMN-UHFFFAOYSA-N
XLogP4.30
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
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

(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
CID 70392929
4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine
CID 23294405
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 156904102
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
CID 54125663
4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
CID 70392196

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine?
The IUPAC name of 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine (CID 54404368) is 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine.
What is the SMILES notation for 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine?
The canonical SMILES for 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine is CC1CN(CCc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)CC1C.
What is the InChIKey of 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine?
The InChIKey is VPPXODIFIJPCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-13-22(14-17(16)2)11-10-18-8-9-21(20(12-18)23(24)25)26-15-19-6-4-3-5-7-19/h3-9,12,16-17H,10-11,13-15H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine?
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine has a molecular weight of 354.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine is sourced from PubChem (CID 54404368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).