6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine

C12H19ClN4 — CID 113316874

IUPAC6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine
SMILESCN1CCC(CNc2nc(Cl)ccc2N)CC1
InChIInChI=1S/C12H19ClN4/c1-17-6-4-9(5-7-17)8-15-12-10(14)2-3-11(13)16-12/h2-3,9H,4-8,14H2,1H3,(H,15,16)
InChIKeyDRGTYABMRMBYAZ-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.07
Rot. Bonds3

About 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine

6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine (PubChem CID 113316874) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine
PubChem CID113316874
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine
SMILESCN1CCC(CNc2nc(Cl)ccc2N)CC1
InChIInChI=1S/C12H19ClN4/c1-17-6-4-9(5-7-17)8-15-12-10(14)2-3-11(13)16-12/h2-3,9H,4-8,14H2,1H3,(H,15,16)
InChIKeyDRGTYABMRMBYAZ-UHFFFAOYSA-N
XLogP2.07
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine?
The IUPAC name of 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine (CID 113316874) is 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine.
What is the SMILES notation for 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine?
The canonical SMILES for 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine is CN1CCC(CNc2nc(Cl)ccc2N)CC1.
What is the InChIKey of 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine?
The InChIKey is DRGTYABMRMBYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-17-6-4-9(5-7-17)8-15-12-10(14)2-3-11(13)16-12/h2-3,9H,4-8,14H2,1H3,(H,15,16).
What are the key properties of 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine?
6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine has a molecular weight of 254.76 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine is sourced from PubChem (CID 113316874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).