1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine

C16H18ClFN2O — CID 107994842

IUPAC1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
SMILESCCCOc1cncc(C(NC)c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H18ClFN2O/c1-3-6-21-13-7-12(9-20-10-13)16(19-2)11-4-5-14(17)15(18)8-11/h4-5,7-10,16,19H,3,6H2,1-2H3
InChIKeyRSAGTVFGLXISDR-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.97
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine

1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine (PubChem CID 107994842) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
PubChem CID107994842
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
SMILESCCCOc1cncc(C(NC)c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H18ClFN2O/c1-3-6-21-13-7-12(9-20-10-13)16(19-2)11-4-5-14(17)15(18)8-11/h4-5,7-10,16,19H,3,6H2,1-2H3
InChIKeyRSAGTVFGLXISDR-UHFFFAOYSA-N
XLogP3.97
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N-methyl-1-(4-propoxyphenyl)methanamine
CID 107993035
1-(3,4-dimethylphenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
CID 105026781
1-(3,5-dichlorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
CID 105026931
1-(4-bromo-3-fluorophenyl)-1-(5-ethoxy-3-pyridinyl)-N-methylmethanamine
CID 105026336
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
CID 105026815
1-(3,5-dimethylphenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
CID 105026730
1-(3-chloro-4-iodophenyl)-1-(5-ethoxy-3-pyridinyl)-N-methylmethanamine
CID 103216066
1-(5-chlorothiophen-2-yl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine
CID 105026778
1-(4-chlorophenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 62919848
[(4-chloro-2-fluorophenyl)-(5-propoxy-3-pyridinyl)methyl]hydrazine
CID 105217975
[(3-bromo-4-fluorophenyl)-(5-propoxy-3-pyridinyl)methyl]hydrazine
CID 105264229
1-(4-chloro-3-fluorophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 107991696

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine (CID 107994842) is 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine is CCCOc1cncc(C(NC)c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine?
The InChIKey is RSAGTVFGLXISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-3-6-21-13-7-12(9-20-10-13)16(19-2)11-4-5-14(17)15(18)8-11/h4-5,7-10,16,19H,3,6H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine?
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine has a molecular weight of 308.78 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-methyl-1-(5-propoxy-3-pyridinyl)methanamine is sourced from PubChem (CID 107994842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).