4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline

C21H21FN2O — CID 138978554

IUPAC4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline
SMILESCOc1ccc(CN(c2ccc(F)cc2)[C@@H](C)c2ccccc2)cn1
InChIInChI=1S/C21H21FN2O/c1-16(18-6-4-3-5-7-18)24(20-11-9-19(22)10-12-20)15-17-8-13-21(25-2)23-14-17/h3-14,16H,15H2,1-2H3/t16-/m0/s1
InChIKeyLJKXIDVKIYDUGQ-INIZCTEOSA-N
MW336.41 g/mol
LogP5.00
Rot. Bonds6

About 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline

4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline (PubChem CID 138978554) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline
PubChem CID138978554
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline
SMILESCOc1ccc(CN(c2ccc(F)cc2)[C@@H](C)c2ccccc2)cn1
InChIInChI=1S/C21H21FN2O/c1-16(18-6-4-3-5-7-18)24(20-11-9-19(22)10-12-20)15-17-8-13-21(25-2)23-14-17/h3-14,16H,15H2,1-2H3/t16-/m0/s1
InChIKeyLJKXIDVKIYDUGQ-INIZCTEOSA-N
XLogP5.00
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline?
The IUPAC name of 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline (CID 138978554) is 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline?
The canonical SMILES for 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline is COc1ccc(CN(c2ccc(F)cc2)[C@@H](C)c2ccccc2)cn1.
What is the InChIKey of 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline?
The InChIKey is LJKXIDVKIYDUGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-16(18-6-4-3-5-7-18)24(20-11-9-19(22)10-12-20)15-17-8-13-21(25-2)23-14-17/h3-14,16H,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline?
4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline has a molecular weight of 336.41 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-N-[(1S)-1-phenylethyl]aniline is sourced from PubChem (CID 138978554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).