3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine

C16H25F3N4O — CID 59454325

IUPAC3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine
SMILESCNc1cc(NCCCN2CCN(C)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C16H25F3N4O/c1-20-14-12-13(4-5-15(14)24-16(17,18)19)21-6-3-7-23-10-8-22(2)9-11-23/h4-5,12,20-21H,3,6-11H2,1-2H3
InChIKeyVATUOPXREILCIV-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.68
Rot. Bonds7

About 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine

3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine (PubChem CID 59454325) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine
PubChem CID59454325
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine
SMILESCNc1cc(NCCCN2CCN(C)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C16H25F3N4O/c1-20-14-12-13(4-5-15(14)24-16(17,18)19)21-6-3-7-23-10-8-22(2)9-11-23/h4-5,12,20-21H,3,6-11H2,1-2H3
InChIKeyVATUOPXREILCIV-UHFFFAOYSA-N
XLogP2.68
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 59915233
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889797
N-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrosoaniline
CID 89290079
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
3-methanimidoyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 153231614
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
CID 170863398
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
CID 171115656
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine (CID 59454325) is 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine is CNc1cc(NCCCN2CCN(C)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine?
The InChIKey is VATUOPXREILCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-20-14-12-13(4-5-15(14)24-16(17,18)19)21-6-3-7-23-10-8-22(2)9-11-23/h4-5,12,20-21H,3,6-11H2,1-2H3.
What are the key properties of 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine?
3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine has a molecular weight of 346.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine is sourced from PubChem (CID 59454325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).