N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine

C17H19ClFNO — CID 107169925

IUPACN-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Oc1ccc(C)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-9-20-11-14-15(18)5-4-6-17(14)21-13-8-7-12(2)16(19)10-13/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyNAVRXSRVKLAGMJ-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.08
Rot. Bonds6

About N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine

N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 107169925) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID107169925
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Oc1ccc(C)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-9-20-11-14-15(18)5-4-6-17(14)21-13-8-7-12(2)16(19)10-13/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyNAVRXSRVKLAGMJ-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-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282834
N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107169870
N-[(2-chloro-6-pyridin-3-yloxyphenyl)methyl]propan-1-amine
CID 43283704
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
CID 63877804
N-[[3-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 63944074
N-[[2-chloro-6-(3,5-dimethylphenoxy)phenyl]methyl]ethanamine
CID 43283090
N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
CID 114319420
N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114319406
N-[[2-chloro-6-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 114319554
N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 82718571
N-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine (CID 107169925) is N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1Oc1ccc(C)c(F)c1.
What is the InChIKey of N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is NAVRXSRVKLAGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-9-20-11-14-15(18)5-4-6-17(14)21-13-8-7-12(2)16(19)10-13/h4-8,10,20H,3,9,11H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]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-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107169925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).