3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline

C15H25N3O — CID 82036982

IUPAC3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline
SMILESCC(COc1cccc(N)c1)CN1CCN(C)CC1
InChIInChI=1S/C15H25N3O/c1-13(11-18-8-6-17(2)7-9-18)12-19-15-5-3-4-14(16)10-15/h3-5,10,13H,6-9,11-12,16H2,1-2H3
InChIKeyNHFZXXRPQCOGSC-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.53
Rot. Bonds5

About 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline

3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline (PubChem CID 82036982) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline
PubChem CID82036982
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline
SMILESCC(COc1cccc(N)c1)CN1CCN(C)CC1
InChIInChI=1S/C15H25N3O/c1-13(11-18-8-6-17(2)7-9-18)12-19-15-5-3-4-14(16)10-15/h3-5,10,13H,6-9,11-12,16H2,1-2H3
InChIKeyNHFZXXRPQCOGSC-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline?
The IUPAC name of 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline (CID 82036982) is 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline.
What is the SMILES notation for 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline?
The canonical SMILES for 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline is CC(COc1cccc(N)c1)CN1CCN(C)CC1.
What is the InChIKey of 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline?
The InChIKey is NHFZXXRPQCOGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-13(11-18-8-6-17(2)7-9-18)12-19-15-5-3-4-14(16)10-15/h3-5,10,13H,6-9,11-12,16H2,1-2H3.
What are the key properties of 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline?
3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline has a molecular weight of 263.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline is sourced from PubChem (CID 82036982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).