(3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol

C9H12Cl2N2O — CID 99634488

IUPAC(3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C9H12Cl2N2O/c1-6(2-3-14)13-9-8(11)4-7(10)5-12-9/h4-6,14H,2-3H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyXYMWZGDZNBTDBJ-LURJTMIESA-N
MW235.11 g/mol
LogP2.57
Rot. Bonds4

About (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol

(3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol (PubChem CID 99634488) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol
PubChem CID99634488
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name(3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C9H12Cl2N2O/c1-6(2-3-14)13-9-8(11)4-7(10)5-12-9/h4-6,14H,2-3H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyXYMWZGDZNBTDBJ-LURJTMIESA-N
XLogP2.57
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol 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 (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol?
The IUPAC name of (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol (CID 99634488) is (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol?
The canonical SMILES for (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol is C[C@@H](CCO)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol?
The InChIKey is XYMWZGDZNBTDBJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-6(2-3-14)13-9-8(11)4-7(10)5-12-9/h4-6,14H,2-3H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol?
(3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol has a molecular weight of 235.11 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,5-dichloro-2-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 99634488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).