3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine

C17H30N6 — CID 70407144

IUPAC3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine
SMILESNc1cccc(C(CCN2CCNCC2)N2CCNCC2)c1N
InChIInChI=1S/C17H30N6/c18-15-3-1-2-14(17(15)19)16(23-12-7-21-8-13-23)4-9-22-10-5-20-6-11-22/h1-3,16,20-21H,4-13,18-19H2
InChIKeyVQFAMAOFSPXIMO-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.09
Rot. Bonds5

About 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine

3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine (PubChem CID 70407144) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine
PubChem CID70407144
Molecular FormulaC17H30N6
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC Name3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine
SMILESNc1cccc(C(CCN2CCNCC2)N2CCNCC2)c1N
InChIInChI=1S/C17H30N6/c18-15-3-1-2-14(17(15)19)16(23-12-7-21-8-13-23)4-9-22-10-5-20-6-11-22/h1-3,16,20-21H,4-13,18-19H2
InChIKeyVQFAMAOFSPXIMO-UHFFFAOYSA-N
XLogP0.09
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-amine
CID 116939924
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]pyridin-2-amine
CID 171281215
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
1-[(1R)-3-fluoro-1-(2-fluoro-3-methoxyphenyl)propyl]piperazine
CID 171170313
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
1-[(1R)-3-fluoro-1-(2-iodophenyl)propyl]piperazine
CID 171172200
1-[(1S)-1-(2-iodophenyl)butyl]piperazine
CID 171280679
1-[(1S)-1-(2-fluoro-3-methoxyphenyl)butyl]piperazine
CID 171164843
1-[(1R)-1-(2,3-dimethylphenyl)pentyl]piperazine
CID 171307626
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine?
The IUPAC name of 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine (CID 70407144) is 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine.
What is the SMILES notation for 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine?
The canonical SMILES for 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine is Nc1cccc(C(CCN2CCNCC2)N2CCNCC2)c1N.
What is the InChIKey of 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine?
The InChIKey is VQFAMAOFSPXIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c18-15-3-1-2-14(17(15)19)16(23-12-7-21-8-13-23)4-9-22-10-5-20-6-11-22/h1-3,16,20-21H,4-13,18-19H2.
What are the key properties of 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine?
3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine has a molecular weight of 318.47 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-di(piperazin-1-yl)propyl]benzene-1,2-diamine is sourced from PubChem (CID 70407144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).