3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline

C15H25N3O — CID 81150092

IUPAC3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN2CCCC2CN(C)C)c1
InChIInChI=1S/C15H25N3O/c1-17(2)11-14-5-4-6-18(14)10-12-7-13(16)9-15(8-12)19-3/h7-9,14H,4-6,10-11,16H2,1-3H3
InChIKeyYVPDCPCDCBHILM-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.80
Rot. Bonds5

About 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline

3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline (PubChem CID 81150092) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
PubChem CID81150092
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN2CCCC2CN(C)C)c1
InChIInChI=1S/C15H25N3O/c1-17(2)11-14-5-4-6-18(14)10-12-7-13(16)9-15(8-12)19-3/h7-9,14H,4-6,10-11,16H2,1-3H3
InChIKeyYVPDCPCDCBHILM-UHFFFAOYSA-N
XLogP1.80
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline?
The IUPAC name of 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline (CID 81150092) is 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline.
What is the SMILES notation for 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline?
The canonical SMILES for 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline is COc1cc(N)cc(CN2CCCC2CN(C)C)c1.
What is the InChIKey of 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline?
The InChIKey is YVPDCPCDCBHILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-17(2)11-14-5-4-6-18(14)10-12-7-13(16)9-15(8-12)19-3/h7-9,14H,4-6,10-11,16H2,1-3H3.
What are the key properties of 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline?
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline has a molecular weight of 263.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline is sourced from PubChem (CID 81150092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).