N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine

C16H18ClFN2O — CID 105164514

IUPACN-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cncc(F)c1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C16H18ClFN2O/c1-3-6-20-16(12-7-13(18)10-19-9-12)11-4-5-14(17)15(8-11)21-2/h4-5,7-10,16,20H,3,6H2,1-2H3
InChIKeyXQGITUBQWRIBLF-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.97
Rot. Bonds6

About N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine

N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine (PubChem CID 105164514) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
PubChem CID105164514
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC NameN-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cncc(F)c1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C16H18ClFN2O/c1-3-6-20-16(12-7-13(18)10-19-9-12)11-4-5-14(17)15(8-11)21-2/h4-5,7-10,16,20H,3,6H2,1-2H3
InChIKeyXQGITUBQWRIBLF-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

N-[(3-fluoro-4-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115804098
N-[bis(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 105102198
N-[(4-chloro-3-methoxyphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 79699083
N-[(4-chloro-3-fluorophenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 107994731
N-[(4-chloro-3-methoxyphenyl)-pyrimidin-4-ylmethyl]propan-1-amine
CID 79698289
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
N-[(3-chloro-4-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 105025776
N-[(3-chloro-2-pyridinyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 103444765
N-[(5-fluoro-3-pyridinyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105102315
1-(5-fluoro-3-pyridinyl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 115804713
N-[(4-chloro-3-methoxyphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 79700808
N-[(4-chloro-3-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105164640

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine (CID 105164514) is N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine is CCCNC(c1cncc(F)c1)c1ccc(Cl)c(OC)c1.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The InChIKey is XQGITUBQWRIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-3-6-20-16(12-7-13(18)10-19-9-12)11-4-5-14(17)15(8-11)21-2/h4-5,7-10,16,20H,3,6H2,1-2H3.
What are the key properties of N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine 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 N-[(4-chloro-3-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 105164514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).