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

C17H19ClFNO — CID 107659563

IUPACN-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cccc(C)c2F)c(Cl)c1
InChIInChI=1S/C17H19ClFNO/c1-3-9-20-11-13-7-8-15(14(18)10-13)21-16-6-4-5-12(2)17(16)19/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyYUINIKAUERPZMY-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.08
Rot. Bonds6

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

N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 107659563) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID107659563
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cccc(C)c2F)c(Cl)c1
InChIInChI=1S/C17H19ClFNO/c1-3-9-20-11-13-7-8-15(14(18)10-13)21-16-6-4-5-12(2)17(16)19/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyYUINIKAUERPZMY-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-(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
N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107659648
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-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588
1-[4-(2-fluoro-3-methylphenoxy)-3-methylphenyl]-N-methylmethanamine
CID 107659646
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
N-[[3-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 63944074
N-[[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]methyl]propan-1-amine
CID 105409446
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine (CID 107659563) is N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2cccc(C)c2F)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is YUINIKAUERPZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-9-20-11-13-7-8-15(14(18)10-13)21-16-6-4-5-12(2)17(16)19/h4-8,10,20H,3,9,11H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(2-fluoro-3-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-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107659563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).