(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C18H24ClN3O — CID 118429890

IUPAC(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccnc(Cl)c2)cnc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C18H24ClN3O/c1-12(2)9-18(4,20)11-23-17-13(3)7-15(10-22-17)14-5-6-21-16(19)8-14/h5-8,10,12H,9,11,20H2,1-4H3/t18-/m0/s1
InChIKeyHJNRYIZUGRFONS-SFHVURJKSA-N
MW333.86 g/mol
LogP4.25
Rot. Bonds6

About (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429890) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429890
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccnc(Cl)c2)cnc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C18H24ClN3O/c1-12(2)9-18(4,20)11-23-17-13(3)7-15(10-22-17)14-5-6-21-16(19)8-14/h5-8,10,12H,9,11,20H2,1-4H3/t18-/m0/s1
InChIKeyHJNRYIZUGRFONS-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'}

Analyze (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429890) is (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccnc(Cl)c2)cnc1OC[C@@](C)(N)CC(C)C.
What is the InChIKey of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is HJNRYIZUGRFONS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-12(2)9-18(4,20)11-23-17-13(3)7-15(10-22-17)14-5-6-21-16(19)8-14/h5-8,10,12H,9,11,20H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-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-[[5-(2-chloro-4-pyridinyl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).