N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine

C16H17ClF2N2 — CID 105175887

IUPACN-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccncc1Cl)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H17ClF2N2/c1-3-7-21-16(11-6-8-20-9-12(11)17)14-13(18)5-4-10(2)15(14)19/h4-6,8-9,16,21H,3,7H2,1-2H3
InChIKeyHURMEMPGBPUHEP-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.41
Rot. Bonds5

About N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine

N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine (PubChem CID 105175887) has the molecular formula C16H17ClF2N2 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
PubChem CID105175887
Molecular FormulaC16H17ClF2N2
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC NameN-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccncc1Cl)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H17ClF2N2/c1-3-7-21-16(11-6-8-20-9-12(11)17)14-13(18)5-4-10(2)15(14)19/h4-6,8-9,16,21H,3,7H2,1-2H3
InChIKeyHURMEMPGBPUHEP-UHFFFAOYSA-N
XLogP4.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-pyridinyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 105149426
N-[(2,6-difluoro-3-methylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 114878610
N-[(4-chloro-2-fluorophenyl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105173716
N-[(2,6-difluoro-3-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 82822811
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
CID 106944470
N-[(3-chloro-4-pyridinyl)-(2-methylphenyl)methyl]propan-1-amine
CID 105094789
N-[(2-chloro-6-fluorophenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038416
N-[(3-chloro-4-pyridinyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 105144863
N-[(5-chloro-2-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038130
N-[(2,6-difluoro-3-methylphenyl)-(3-methoxy-4-pyridinyl)methyl]ethanamine
CID 105065970
N-[(3-chloro-4-pyridinyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141874
N-[(2,6-difluoro-3-methylphenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 82797902

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine (CID 105175887) is N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccncc1Cl)c1c(F)ccc(C)c1F.
What is the InChIKey of N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
The InChIKey is HURMEMPGBPUHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2/c1-3-7-21-16(11-6-8-20-9-12(11)17)14-13(18)5-4-10(2)15(14)19/h4-6,8-9,16,21H,3,7H2,1-2H3.
What are the key properties of N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine has a molecular weight of 310.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105175887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).