4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline

C15H24N2O2 — CID 103533938

IUPAC4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline
SMILESCOC1CN(CCCc2ccc(N)cc2)CC1OC
InChIInChI=1S/C15H24N2O2/c1-18-14-10-17(11-15(14)19-2)9-3-4-12-5-7-13(16)8-6-12/h5-8,14-15H,3-4,9-11,16H2,1-2H3
InChIKeyAYCGCZFNKONTNG-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.55
Rot. Bonds6

About 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline

4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline (PubChem CID 103533938) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline
PubChem CID103533938
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline
SMILESCOC1CN(CCCc2ccc(N)cc2)CC1OC
InChIInChI=1S/C15H24N2O2/c1-18-14-10-17(11-15(14)19-2)9-3-4-12-5-7-13(16)8-6-12/h5-8,14-15H,3-4,9-11,16H2,1-2H3
InChIKeyAYCGCZFNKONTNG-UHFFFAOYSA-N
XLogP1.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 103530140
4-[3-(3-propan-2-ylpyrrolidin-1-yl)propyl]aniline
CID 113417575
3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103531206
4-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]aniline
CID 115342057
4-[4-(4-ethylpiperazin-1-yl)butyl]aniline
CID 94274343
4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
CID 129414434
4-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]aniline
CID 115342194
4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
CID 113335546
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
CID 84785591
4-[3-(2,2-dimethylmorpholin-4-yl)propyl]aniline
CID 115341786
4-[3-(2-methylpyrrolidin-1-yl)propyl]aniline
CID 115341800
2-[2-(3,4-dimethoxypyrrolidin-1-yl)ethoxy]aniline
CID 103531079

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline?
The IUPAC name of 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline (CID 103533938) is 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline.
What is the SMILES notation for 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline?
The canonical SMILES for 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline is COC1CN(CCCc2ccc(N)cc2)CC1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline?
The InChIKey is AYCGCZFNKONTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-18-14-10-17(11-15(14)19-2)9-3-4-12-5-7-13(16)8-6-12/h5-8,14-15H,3-4,9-11,16H2,1-2H3.
What are the key properties of 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline?
4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline has a molecular weight of 264.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline is sourced from PubChem (CID 103533938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).