N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine

C17H19ClFNO — CID 103037800

IUPACN-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(OCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO/c1-2-8-20-11-13-4-3-5-15(9-13)21-12-14-6-7-17(19)16(18)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3
InChIKeyNCESRJVBJFTKEH-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.56
Rot. Bonds7

About N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine

N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 103037800) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID103037800
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(OCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO/c1-2-8-20-11-13-4-3-5-15(9-13)21-12-14-6-7-17(19)16(18)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3
InChIKeyNCESRJVBJFTKEH-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.56
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-[(3-bromo-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500797
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
CID 62539082
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 60615873
N-[[3-[(3,5-difluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 105402373
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17290892
2-(4-chlorophenyl)-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 17208490
2-chloro-1-fluoro-4-[(3-fluorophenoxy)methyl]benzene
CID 103041739
N-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 82918137
N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63501140
2-(4-chlorophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17208702
N-[[3-[(3,4-dimethylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63496452
N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 82727587

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine (CID 103037800) is N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cccc(OCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is NCESRJVBJFTKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-2-8-20-11-13-4-3-5-15(9-13)21-12-14-6-7-17(19)16(18)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3.
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 307.80 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103037800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).