N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine

C16H26FNO — CID 107457069

IUPACN-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(COCCCC(C)C)c1
InChIInChI=1S/C16H26FNO/c1-4-18-11-14-7-8-16(17)15(10-14)12-19-9-5-6-13(2)3/h7-8,10,13,18H,4-6,9,11-12H2,1-3H3
InChIKeyPXELOWVPJQBJGC-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.89
Rot. Bonds9

About N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine

N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine (PubChem CID 107457069) has the molecular formula C16H26FNO and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
PubChem CID107457069
Molecular FormulaC16H26FNO
Molecular Weight267.39 g/mol
Exact Mass267.20
IUPAC NameN-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(COCCCC(C)C)c1
InChIInChI=1S/C16H26FNO/c1-4-18-11-14-7-8-16(17)15(10-14)12-19-9-5-6-13(2)3/h7-8,10,13,18H,4-6,9,11-12H2,1-3H3
InChIKeyPXELOWVPJQBJGC-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.89
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-[[3-(butoxymethyl)-4-fluorophenyl]methyl]ethanamine
CID 107457168
N-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]phenyl]methyl]ethanamine
CID 107458028
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methanamine
CID 28996219
N-[[4-fluoro-3-(hexoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457094
N-[[4-fluoro-3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 107457179
N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine
CID 107456933
N-[[3-[(3-chlorophenyl)methoxymethyl]-4-fluorophenyl]methyl]ethanamine
CID 107457759
N-[[4-fluoro-3-(furan-2-ylmethoxymethyl)phenyl]methyl]ethanamine
CID 107456817
N-[[3-[(4,4-dimethylcyclohexyl)oxymethyl]-4-fluorophenyl]methyl]ethanamine
CID 107457974
N-[[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107457131
N-[[3-[(4-ethylphenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457309

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine (CID 107457069) is N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine is CCNCc1ccc(F)c(COCCCC(C)C)c1.
What is the InChIKey of N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
The InChIKey is PXELOWVPJQBJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO/c1-4-18-11-14-7-8-16(17)15(10-14)12-19-9-5-6-13(2)3/h7-8,10,13,18H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine has a molecular weight of 267.39 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 107457069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).