(2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine

C16H19F2N3O — CID 71051457

IUPAC(2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine
SMILESCCc1cncc(OC[C@@H](N)CNc2ccc(F)cc2F)c1
InChIInChI=1S/C16H19F2N3O/c1-2-11-5-14(9-20-7-11)22-10-13(19)8-21-16-4-3-12(17)6-15(16)18/h3-7,9,13,21H,2,8,10,19H2,1H3/t13-/m0/s1
InChIKeyKHMAGCFBBSPYKD-ZDUSSCGKSA-N
MW307.34 g/mol
LogP2.74
Rot. Bonds7

About (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine

(2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine (PubChem CID 71051457) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine
PubChem CID71051457
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name(2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine
SMILESCCc1cncc(OC[C@@H](N)CNc2ccc(F)cc2F)c1
InChIInChI=1S/C16H19F2N3O/c1-2-11-5-14(9-20-7-11)22-10-13(19)8-21-16-4-3-12(17)6-15(16)18/h3-7,9,13,21H,2,8,10,19H2,1H3/t13-/m0/s1
InChIKeyKHMAGCFBBSPYKD-ZDUSSCGKSA-N
XLogP2.74
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine (CID 71051457) is (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine is CCc1cncc(OC[C@@H](N)CNc2ccc(F)cc2F)c1.
What is the InChIKey of (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine?
The InChIKey is KHMAGCFBBSPYKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-2-11-5-14(9-20-7-11)22-10-13(19)8-21-16-4-3-12(17)6-15(16)18/h3-7,9,13,21H,2,8,10,19H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine?
(2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine has a molecular weight of 307.34 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2,4-difluorophenyl)-3-[(5-ethyl-3-pyridinyl)oxy]propane-1,2-diamine is sourced from PubChem (CID 71051457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).