methyl[3-(4-methylpiperazin-1-yl)propyl]amine

• ChemBase ID: 24460
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CC1)C)CCCNC
• Canonical SMILES: CNCCCN1CCN(CC1)C
• InChI: InChI=1S/C9H21N3/c1-10-4-3-5-12-8-6-11(2)7-9-12/h10H,3-9H2,1-2H3
• InChIKey: HUGARFACUNSTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(4-methylpiperazin-1-yl)propyl]amine
• IUPAC Traditional name: methyl[3-(4-methylpiperazin-1-yl)propyl]amine
• Synonyms: N-Methyl-3-(4-methyl-1-piperazinyl)-1-propanamine; methyl[3-(4-methylpiperazin-1-yl)propyl]amine

Database IDs

• MDL Number: MFCD07643233
• PubChem SID: 160987767
• PubChem CID: 7219854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.173414
• LogD (pH = 7.4): -4.01449
• Log P: -0.26715463
• Molar Refractivity: 53.628 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.793

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%