(2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine

C17H21N3O — CID 20744806

IUPAC(2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine
SMILESCC(C)[C@H](N)COc1cncc(/C=C/c2ccncc2)c1
InChIInChI=1S/C17H21N3O/c1-13(2)17(18)12-21-16-9-15(10-20-11-16)4-3-14-5-7-19-8-6-14/h3-11,13,17H,12,18H2,1-2H3/b4-3+/t17-/m1/s1
InChIKeyUOAMFFRIHFFHTO-REMYHPOOSA-N
MW283.38 g/mol
LogP3.01
Rot. Bonds6

About (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine

(2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine (PubChem CID 20744806) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine.

Molecular Properties

Compound Name(2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine
PubChem CID20744806
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine
SMILESCC(C)[C@H](N)COc1cncc(/C=C/c2ccncc2)c1
InChIInChI=1S/C17H21N3O/c1-13(2)17(18)12-21-16-9-15(10-20-11-16)4-3-14-5-7-19-8-6-14/h3-11,13,17H,12,18H2,1-2H3/b4-3+/t17-/m1/s1
InChIKeyUOAMFFRIHFFHTO-REMYHPOOSA-N
XLogP3.01
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine?
The IUPAC name of (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine (CID 20744806) is (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine.
What is the SMILES notation for (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine?
The canonical SMILES for (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine is CC(C)[C@H](N)COc1cncc(/C=C/c2ccncc2)c1.
What is the InChIKey of (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine?
The InChIKey is UOAMFFRIHFFHTO-REMYHPOOSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13(2)17(18)12-21-16-9-15(10-20-11-16)4-3-14-5-7-19-8-6-14/h3-11,13,17H,12,18H2,1-2H3/b4-3+/t17-/m1/s1.
What are the key properties of (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine?
(2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine has a molecular weight of 283.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]butan-2-amine is sourced from PubChem (CID 20744806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).