(2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C18H24ClN3O — CID 118429766

IUPAC(2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1
InChIInChI=1S/C18H24ClN3O/c1-12(2)10-18(4,20)11-23-16-6-5-15(22-17(16)19)14-7-8-21-13(3)9-14/h5-9,12H,10-11,20H2,1-4H3/t18-/m0/s1
InChIKeyBHOKOGJZOVMLHI-SFHVURJKSA-N
MW333.86 g/mol
LogP4.25
Rot. Bonds6

About (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429766) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429766
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name(2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1
InChIInChI=1S/C18H24ClN3O/c1-12(2)10-18(4,20)11-23-16-6-5-15(22-17(16)19)14-7-8-21-13(3)9-14/h5-9,12H,10-11,20H2,1-4H3/t18-/m0/s1
InChIKeyBHOKOGJZOVMLHI-SFHVURJKSA-N
XLogP4.25
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.25
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 (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429766) is (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1.
What is the InChIKey of (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is BHOKOGJZOVMLHI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-12(2)10-18(4,20)11-23-16-6-5-15(22-17(16)19)14-7-8-21-13(3)9-14/h5-9,12H,10-11,20H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 333.86 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).