2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine

C12H17ClN2O — CID 103768427

IUPAC2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine
SMILESCC(Nc1ccnc(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H17ClN2O/c1-9(10-3-6-16-7-4-10)15-11-2-5-14-12(13)8-11/h2,5,8-10H,3-4,6-7H2,1H3,(H,14,15)
InChIKeyYNNPSENMFCOROK-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.96
Rot. Bonds3

About 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine

2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine (PubChem CID 103768427) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine
PubChem CID103768427
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine
SMILESCC(Nc1ccnc(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H17ClN2O/c1-9(10-3-6-16-7-4-10)15-11-2-5-14-12(13)8-11/h2,5,8-10H,3-4,6-7H2,1H3,(H,14,15)
InChIKeyYNNPSENMFCOROK-UHFFFAOYSA-N
XLogP2.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.96
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 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine?
The IUPAC name of 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine (CID 103768427) is 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine is CC(Nc1ccnc(Cl)c1)C1CCOCC1.
What is the InChIKey of 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine?
The InChIKey is YNNPSENMFCOROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9(10-3-6-16-7-4-10)15-11-2-5-14-12(13)8-11/h2,5,8-10H,3-4,6-7H2,1H3,(H,14,15).
What are the key properties of 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine?
2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine has a molecular weight of 240.73 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine is sourced from PubChem (CID 103768427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).