5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine

C13H19BrN2O2 — CID 71871023

IUPAC5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
SMILESBrc1ccc(NCCCOC2CCOCC2)nc1
InChIInChI=1S/C13H19BrN2O2/c14-11-2-3-13(16-10-11)15-6-1-7-18-12-4-8-17-9-5-12/h2-3,10,12H,1,4-9H2,(H,15,16)
InChIKeyYFTHYBSIJOEPOA-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.84
Rot. Bonds6

About 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine

5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine (PubChem CID 71871023) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
PubChem CID71871023
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
SMILESBrc1ccc(NCCCOC2CCOCC2)nc1
InChIInChI=1S/C13H19BrN2O2/c14-11-2-3-13(16-10-11)15-6-1-7-18-12-4-8-17-9-5-12/h2-3,10,12H,1,4-9H2,(H,15,16)
InChIKeyYFTHYBSIJOEPOA-UHFFFAOYSA-N
XLogP2.84
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 1237386
CID 1237386
CID 16414227
CID 16414227
CID 2103155
CID 2103155
CID 13298529
CID 13298529
CID 10966724
CID 10966724
CID 44287853
CID 44287853
CID 6467618
CID 6467618
CID 3001930
CID 3001930
CID 15645663
CID 15645663
CID 10728144
CID 10728144
CID 22504916
CID 22504916
CID 23438259
CID 23438259

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
The IUPAC name of 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine (CID 71871023) is 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine is Brc1ccc(NCCCOC2CCOCC2)nc1.
What is the InChIKey of 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
The InChIKey is YFTHYBSIJOEPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c14-11-2-3-13(16-10-11)15-6-1-7-18-12-4-8-17-9-5-12/h2-3,10,12H,1,4-9H2,(H,15,16).
What are the key properties of 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine has a molecular weight of 315.21 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine is sourced from PubChem (CID 71871023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).