N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C12H15ClN2O — CID 115694963

IUPACN-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESClc1ncccc1CNC1CC2CCC1O2
InChIInChI=1S/C12H15ClN2O/c13-12-8(2-1-5-14-12)7-15-10-6-9-3-4-11(10)16-9/h1-2,5,9-11,15H,3-4,6-7H2
InChIKeyYZXCQCBAWLLRGP-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.14
Rot. Bonds3

About N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 115694963) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID115694963
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC NameN-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESClc1ncccc1CNC1CC2CCC1O2
InChIInChI=1S/C12H15ClN2O/c13-12-8(2-1-5-14-12)7-15-10-6-9-3-4-11(10)16-9/h1-2,5,9-11,15H,3-4,6-7H2
InChIKeyYZXCQCBAWLLRGP-UHFFFAOYSA-N
XLogP2.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 115694963) is N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Clc1ncccc1CNC1CC2CCC1O2.
What is the InChIKey of N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is YZXCQCBAWLLRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c13-12-8(2-1-5-14-12)7-15-10-6-9-3-4-11(10)16-9/h1-2,5,9-11,15H,3-4,6-7H2.
What are the key properties of N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 238.72 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115694963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).