dichloro(pyridin-3-yl)methanamine

C6H6Cl2N2 — CID 139997720

IUPACdichloro(pyridin-3-yl)methanamine
SMILESNC(Cl)(Cl)c1cccnc1
InChIInChI=1S/C6H6Cl2N2/c7-6(8,9)5-2-1-3-10-4-5/h1-4H,9H2
InChIKeyCBJNZYHHKXMADM-UHFFFAOYSA-N
MW177.03 g/mol
LogP1.63
Rot. Bonds1

About dichloro(pyridin-3-yl)methanamine

dichloro(pyridin-3-yl)methanamine (PubChem CID 139997720) has the molecular formula C6H6Cl2N2 and a molecular weight of 177.03 g/mol. Its IUPAC name is dichloro(pyridin-3-yl)methanamine.

Molecular Properties

Compound Namedichloro(pyridin-3-yl)methanamine
PubChem CID139997720
Molecular FormulaC6H6Cl2N2
Molecular Weight177.03 g/mol
Exact Mass175.99
IUPAC Namedichloro(pyridin-3-yl)methanamine
SMILESNC(Cl)(Cl)c1cccnc1
InChIInChI=1S/C6H6Cl2N2/c7-6(8,9)5-2-1-3-10-4-5/h1-4H,9H2
InChIKeyCBJNZYHHKXMADM-UHFFFAOYSA-N
XLogP1.63
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.03
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloro(pyridin-3-yl)methanamine?
The IUPAC name of dichloro(pyridin-3-yl)methanamine (CID 139997720) is dichloro(pyridin-3-yl)methanamine.
What is the SMILES notation for dichloro(pyridin-3-yl)methanamine?
The canonical SMILES for dichloro(pyridin-3-yl)methanamine is NC(Cl)(Cl)c1cccnc1.
What is the InChIKey of dichloro(pyridin-3-yl)methanamine?
The InChIKey is CBJNZYHHKXMADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2/c7-6(8,9)5-2-1-3-10-4-5/h1-4H,9H2.
What are the key properties of dichloro(pyridin-3-yl)methanamine?
dichloro(pyridin-3-yl)methanamine has a molecular weight of 177.03 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(pyridin-3-yl)methanamine is sourced from PubChem (CID 139997720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).