N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine

C17H19ClFNO — CID 107169860

IUPACN-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2ccc(CNC(C)C)cc2Cl)cc1F
InChIInChI=1S/C17H19ClFNO/c1-11(2)20-10-13-5-7-17(15(18)8-13)21-14-6-4-12(3)16(19)9-14/h4-9,11,20H,10H2,1-3H3
InChIKeyJPJUXHPYGVZVEL-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.08
Rot. Bonds5

About N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine

N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine (PubChem CID 107169860) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
PubChem CID107169860
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2ccc(CNC(C)C)cc2Cl)cc1F
InChIInChI=1S/C17H19ClFNO/c1-11(2)20-10-13-5-7-17(15(18)8-13)21-14-6-4-12(3)16(19)9-14/h4-9,11,20H,10H2,1-3H3
InChIKeyJPJUXHPYGVZVEL-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169862
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 63552019
N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107659648
N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105407504
N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 83233350
N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 65200944
N-[[4-(2-chloro-5-methylphenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 43283818
N-[[3-(3,5-dichlorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105407067
N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine
CID 81151004
N-[[4-(4-chloro-2-methylphenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552751
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
N-[[4-(3-fluoro-4-methylphenoxy)-3-methylphenyl]methyl]ethanamine
CID 107169923

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine (CID 107169860) is N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine is Cc1ccc(Oc2ccc(CNC(C)C)cc2Cl)cc1F.
What is the InChIKey of N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine?
The InChIKey is JPJUXHPYGVZVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-11(2)20-10-13-5-7-17(15(18)8-13)21-14-6-4-12(3)16(19)9-14/h4-9,11,20H,10H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine has a molecular weight of 307.80 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107169860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).