N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine

C16H25F2N3 — CID 114538745

IUPACN-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CC(C)N(C)C(C)C2)c(F)c1
InChIInChI=1S/C16H25F2N3/c1-5-19-8-13-6-14(17)16(15(18)7-13)21-9-11(2)20(4)12(3)10-21/h6-7,11-12,19H,5,8-10H2,1-4H3
InChIKeyVZEKJIKJQIGJIW-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.60
Rot. Bonds4

About N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine (PubChem CID 114538745) has the molecular formula C16H25F2N3 and a molecular weight of 297.39 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine
PubChem CID114538745
Molecular FormulaC16H25F2N3
Molecular Weight297.39 g/mol
Exact Mass297.20
IUPAC NameN-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CC(C)N(C)C(C)C2)c(F)c1
InChIInChI=1S/C16H25F2N3/c1-5-19-8-13-6-14(17)16(15(18)7-13)21-9-11(2)20(4)12(3)10-21/h6-7,11-12,19H,5,8-10H2,1-4H3
InChIKeyVZEKJIKJQIGJIW-UHFFFAOYSA-N
XLogP2.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine (CID 114538745) is N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine is CCNCc1cc(F)c(N2CC(C)N(C)C(C)C2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is VZEKJIKJQIGJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3/c1-5-19-8-13-6-14(17)16(15(18)7-13)21-9-11(2)20(4)12(3)10-21/h6-7,11-12,19H,5,8-10H2,1-4H3.
What are the key properties of N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 297.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114538745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).