(1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine

C9H12Cl2N2 — CID 130714020

IUPAC(1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H12Cl2N2/c1-5(2)8(12)6-3-7(10)9(11)13-4-6/h3-5,8H,12H2,1-2H3/t8-/m0/s1
InChIKeyZGKZYXFTPHYOLF-QMMMGPOBSA-N
MW219.12 g/mol
LogP3.04
Rot. Bonds2

About (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine

(1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine (PubChem CID 130714020) has the molecular formula C9H12Cl2N2 and a molecular weight of 219.12 g/mol. Its IUPAC name is (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine
PubChem CID130714020
Molecular FormulaC9H12Cl2N2
Molecular Weight219.12 g/mol
Exact Mass218.04
IUPAC Name(1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H12Cl2N2/c1-5(2)8(12)6-3-7(10)9(11)13-4-6/h3-5,8H,12H2,1-2H3/t8-/m0/s1
InChIKeyZGKZYXFTPHYOLF-QMMMGPOBSA-N
XLogP3.04
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine (CID 130714020) is (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine is CC(C)[C@H](N)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine?
The InChIKey is ZGKZYXFTPHYOLF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12Cl2N2/c1-5(2)8(12)6-3-7(10)9(11)13-4-6/h3-5,8H,12H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine?
(1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine has a molecular weight of 219.12 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine is sourced from PubChem (CID 130714020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).