6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine

C12H17ClN4 — CID 170649487

IUPAC6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine
SMILESNc1nc(Cl)ccc1CN1CC2CCC(C1)N2
InChIInChI=1S/C12H17ClN4/c13-11-4-1-8(12(14)16-11)5-17-6-9-2-3-10(7-17)15-9/h1,4,9-10,15H,2-3,5-7H2,(H2,14,16)
InChIKeyZCKFJIZZUCDDQJ-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.25
Rot. Bonds2

About 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine

6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine (PubChem CID 170649487) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine
PubChem CID170649487
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine
SMILESNc1nc(Cl)ccc1CN1CC2CCC(C1)N2
InChIInChI=1S/C12H17ClN4/c13-11-4-1-8(12(14)16-11)5-17-6-9-2-3-10(7-17)15-9/h1,4,9-10,15H,2-3,5-7H2,(H2,14,16)
InChIKeyZCKFJIZZUCDDQJ-UHFFFAOYSA-N
XLogP1.25
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.25
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-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine (CID 170649487) is 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine is Nc1nc(Cl)ccc1CN1CC2CCC(C1)N2.
What is the InChIKey of 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine?
The InChIKey is ZCKFJIZZUCDDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c13-11-4-1-8(12(14)16-11)5-17-6-9-2-3-10(7-17)15-9/h1,4,9-10,15H,2-3,5-7H2,(H2,14,16).
What are the key properties of 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine?
6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine has a molecular weight of 252.75 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 170649487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).