N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine

C17H19ClFNO — CID 105407095

IUPACN-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H19ClFNO/c1-3-8-20-11-13-5-4-12(2)17(9-13)21-16-7-6-14(19)10-15(16)18/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyWJXYQHKWWYOLDC-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.08
Rot. Bonds6

About N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine

N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine (PubChem CID 105407095) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
PubChem CID105407095
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(C)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H19ClFNO/c1-3-8-20-11-13-5-4-12(2)17(9-13)21-16-7-6-14(19)10-15(16)18/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyWJXYQHKWWYOLDC-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.08
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-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]methyl]ethanamine
CID 102990193
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107659563
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406866
N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406443
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314367
1-[3-(4-fluoro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407476
N-[[3-(4-fluorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406759
N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
CID 63877804
N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 63550749

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine (CID 105407095) is N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(C)c(Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
The InChIKey is WJXYQHKWWYOLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-8-20-11-13-5-4-12(2)17(9-13)21-16-7-6-14(19)10-15(16)18/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine?
N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine has a molecular weight of 307.80 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 105407095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).