(3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol

C11H17ClN2O — CID 97174936

IUPAC(3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol
SMILESCC(C)N[C@H](CCO)c1cccnc1Cl
InChIInChI=1S/C11H17ClN2O/c1-8(2)14-10(5-7-15)9-4-3-6-13-11(9)12/h3-4,6,8,10,14-15H,5,7H2,1-2H3/t10-/m1/s1
InChIKeyFYHLFHWLVDWMSD-SNVBAGLBSA-N
MW228.72 g/mol
LogP2.16
Rot. Bonds5

About (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol

(3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol (PubChem CID 97174936) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name(3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol
PubChem CID97174936
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name(3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol
SMILESCC(C)N[C@H](CCO)c1cccnc1Cl
InChIInChI=1S/C11H17ClN2O/c1-8(2)14-10(5-7-15)9-4-3-6-13-11(9)12/h3-4,6,8,10,14-15H,5,7H2,1-2H3/t10-/m1/s1
InChIKeyFYHLFHWLVDWMSD-SNVBAGLBSA-N
XLogP2.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol?
The IUPAC name of (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol (CID 97174936) is (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol is CC(C)N[C@H](CCO)c1cccnc1Cl.
What is the InChIKey of (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol?
The InChIKey is FYHLFHWLVDWMSD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-8(2)14-10(5-7-15)9-4-3-6-13-11(9)12/h3-4,6,8,10,14-15H,5,7H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol?
(3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol has a molecular weight of 228.72 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 97174936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).