N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine

C15H24FNO — CID 107456933

IUPACN-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(COCC(C)C)c1
InChIInChI=1S/C15H24FNO/c1-4-7-17-9-13-5-6-15(16)14(8-13)11-18-10-12(2)3/h5-6,8,12,17H,4,7,9-11H2,1-3H3
InChIKeyAJRVZOZIBHKMCN-UHFFFAOYSA-N
MW253.36 g/mol
LogP3.50
Rot. Bonds8

About N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine

N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine (PubChem CID 107456933) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine
PubChem CID107456933
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC NameN-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(COCC(C)C)c1
InChIInChI=1S/C15H24FNO/c1-4-7-17-9-13-5-6-15(16)14(8-13)11-18-10-12(2)3/h5-6,8,12,17H,4,7,9-11H2,1-3H3
InChIKeyAJRVZOZIBHKMCN-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]phenyl]methyl]ethanamine
CID 107458028
N-[[4-fluoro-3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 107457179
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 107454847
N-[[4-fluoro-3-(hexoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457094
N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 107457069
N-[[3-(butoxymethyl)-4-fluorophenyl]methyl]ethanamine
CID 107457168
N-[[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107456800
N-[[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107457131
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]propan-1-amine
CID 107457959
N-[[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449780

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine (CID 107456933) is N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(F)c(COCC(C)C)c1.
What is the InChIKey of N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine?
The InChIKey is AJRVZOZIBHKMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO/c1-4-7-17-9-13-5-6-15(16)14(8-13)11-18-10-12(2)3/h5-6,8,12,17H,4,7,9-11H2,1-3H3.
What are the key properties of N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine?
N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine has a molecular weight of 253.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107456933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).