(2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine

C16H18ClN3O — CID 10357643

IUPAC(2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine
SMILESCN[C@H](C)COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIInChI=1S/C16H18ClN3O/c1-12(18-2)11-21-15-9-14(16(17)20-10-15)4-3-13-5-7-19-8-6-13/h3-10,12,18H,11H2,1-2H3/b4-3+/t12-/m1/s1
InChIKeySDDBVHOGLZTLKZ-AAOUONPWSA-N
MW303.79 g/mol
LogP3.29
Rot. Bonds6

About (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine

(2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine (PubChem CID 10357643) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine.

Molecular Properties

Compound Name(2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine
PubChem CID10357643
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine
SMILESCN[C@H](C)COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIInChI=1S/C16H18ClN3O/c1-12(18-2)11-21-15-9-14(16(17)20-10-15)4-3-13-5-7-19-8-6-13/h3-10,12,18H,11H2,1-2H3/b4-3+/t12-/m1/s1
InChIKeySDDBVHOGLZTLKZ-AAOUONPWSA-N
XLogP3.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine?
The IUPAC name of (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine (CID 10357643) is (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine.
What is the SMILES notation for (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine?
The canonical SMILES for (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine is CN[C@H](C)COc1cnc(Cl)c(/C=C/c2ccncc2)c1.
What is the InChIKey of (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine?
The InChIKey is SDDBVHOGLZTLKZ-AAOUONPWSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-12(18-2)11-21-15-9-14(16(17)20-10-15)4-3-13-5-7-19-8-6-13/h3-10,12,18H,11H2,1-2H3/b4-3+/t12-/m1/s1.
What are the key properties of (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine?
(2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine has a molecular weight of 303.79 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methylpropan-2-amine is sourced from PubChem (CID 10357643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).