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

C17H19ClFNO — CID 63877804

IUPACN-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C17H19ClFNO/c1-3-8-20-11-13-4-7-17(12(2)9-13)21-14-5-6-16(19)15(18)10-14/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyKYPGLWFZTYQONO-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.08
Rot. Bonds6

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

N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine (PubChem CID 63877804) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
PubChem CID63877804
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C17H19ClFNO/c1-3-8-20-11-13-4-7-17(12(2)9-13)21-14-5-6-16(19)15(18)10-14/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyKYPGLWFZTYQONO-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-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
[4-[2-methyl-4-(propylaminomethyl)phenoxy]phenyl]methanol
CID 62122969
N-[[4-(3-fluoro-4-methylphenoxy)-3-methylphenyl]methyl]ethanamine
CID 107169923
N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283286
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 63550749
N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43283078
N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105407095
1-[4-(3,4-difluorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 55039981
1-[4-(3,4-dichlorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 63551292
N-[[3-(3-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]cyclopropanamine
CID 105407336
N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107169925

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine (CID 63877804) is N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2ccc(F)c(Cl)c2)c(C)c1.
What is the InChIKey of N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine?
The InChIKey is KYPGLWFZTYQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-8-20-11-13-4-7-17(12(2)9-13)21-14-5-6-16(19)15(18)10-14/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine?
N-[[4-(3-chloro-4-fluorophenoxy)-3-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-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63877804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).