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

C15H25N3O — CID 89306120

IUPAC3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
SMILESCc1cc(N)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C15H25N3O/c1-13-12-14(16)4-5-15(13)19-11-3-6-18-9-7-17(2)8-10-18/h4-5,12H,3,6-11,16H2,1-2H3
InChIKeyATZCIJOPXAJXES-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.59
Rot. Bonds5

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

3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline (PubChem CID 89306120) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
PubChem CID89306120
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
SMILESCc1cc(N)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C15H25N3O/c1-13-12-14(16)4-5-15(13)19-11-3-6-18-9-7-17(2)8-10-18/h4-5,12H,3,6-11,16H2,1-2H3
InChIKeyATZCIJOPXAJXES-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline?
The IUPAC name of 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline (CID 89306120) is 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline.
What is the SMILES notation for 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline?
The canonical SMILES for 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline is Cc1cc(N)ccc1OCCCN1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline?
The InChIKey is ATZCIJOPXAJXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-13-12-14(16)4-5-15(13)19-11-3-6-18-9-7-17(2)8-10-18/h4-5,12H,3,6-11,16H2,1-2H3.
What are the key properties of 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline?
3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline has a molecular weight of 263.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]aniline is sourced from PubChem (CID 89306120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).