N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline

C21H29N3O — CID 14117081

IUPACN,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline
SMILESCN(C)c1cccc(OCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H29N3O/c1-22(2)20-10-6-11-21(18-20)25-17-7-12-23-13-15-24(16-14-23)19-8-4-3-5-9-19/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyFBFWJVBMWUEICM-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.34
Rot. Bonds7

About N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline

N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline (PubChem CID 14117081) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline
PubChem CID14117081
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC NameN,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline
SMILESCN(C)c1cccc(OCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H29N3O/c1-22(2)20-10-6-11-21(18-20)25-17-7-12-23-13-15-24(16-14-23)19-8-4-3-5-9-19/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyFBFWJVBMWUEICM-UHFFFAOYSA-N
XLogP3.34
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
The IUPAC name of N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline (CID 14117081) is N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline.
What is the SMILES notation for N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
The canonical SMILES for N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline is CN(C)c1cccc(OCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
The InChIKey is FBFWJVBMWUEICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-22(2)20-10-6-11-21(18-20)25-17-7-12-23-13-15-24(16-14-23)19-8-4-3-5-9-19/h3-6,8-11,18H,7,12-17H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline has a molecular weight of 339.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline is sourced from PubChem (CID 14117081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).