N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine

C17H19ClFNO — CID 43314367

IUPACN-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Oc1cc(C)ccc1Cl
InChIInChI=1S/C17H19ClFNO/c1-3-8-20-11-13-10-14(19)5-7-16(13)21-17-9-12(2)4-6-15(17)18/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyOEWRGLILZYSINA-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.08
Rot. Bonds6

About N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine

N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine (PubChem CID 43314367) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
PubChem CID43314367
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Oc1cc(C)ccc1Cl
InChIInChI=1S/C17H19ClFNO/c1-3-8-20-11-13-10-14(19)5-7-16(13)21-17-9-12(2)4-6-15(17)18/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyOEWRGLILZYSINA-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-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588
N-[[2-(3,5-dimethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314214
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[5-fluoro-2-(2,4,5-trichlorophenoxy)phenyl]methyl]ethanamine
CID 43314088
N-[[5-chloro-2-(2-chloro-5-methylphenoxy)phenyl]methyl]ethanamine
CID 114856304
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168
N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107169870
N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 114928457
N-[[2-(2,5-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282683
N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105407095
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine (CID 43314367) is N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1Oc1cc(C)ccc1Cl.
What is the InChIKey of N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The InChIKey is OEWRGLILZYSINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-8-20-11-13-10-14(19)5-7-16(13)21-17-9-12(2)4-6-15(17)18/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]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-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 43314367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).