N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine

C17H28FN3 — CID 63633766

IUPACN-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(CC)C(C)C2)c(F)c1
InChIInChI=1S/C17H28FN3/c1-4-8-19-12-15-6-7-17(16(18)11-15)21-10-9-20(5-2)14(3)13-21/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3
InChIKeyKNXVCJRKHWTPKC-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.86
Rot. Bonds6

About N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine

N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 63633766) has the molecular formula C17H28FN3 and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
PubChem CID63633766
Molecular FormulaC17H28FN3
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC NameN-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(CC)C(C)C2)c(F)c1
InChIInChI=1S/C17H28FN3/c1-4-8-19-12-15-6-7-17(16(18)11-15)21-10-9-20(5-2)14(3)13-21/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3
InChIKeyKNXVCJRKHWTPKC-UHFFFAOYSA-N
XLogP2.86
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 81144404
[1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590500
N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
CID 43281323
1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43280798
1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
N-[[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63636043
1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
CID 63004486
2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline
CID 63610820
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
7-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096421
[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol
CID 81151024

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine (CID 63633766) is N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCN(CC)C(C)C2)c(F)c1.
What is the InChIKey of N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is KNXVCJRKHWTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3/c1-4-8-19-12-15-6-7-17(16(18)11-15)21-10-9-20(5-2)14(3)13-21/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3.
What are the key properties of N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 63633766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).