(1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol

C12H13BrN2O2 — CID 97068282

IUPAC(1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol
SMILESCc1cc(Br)cnc1NC[C@H](O)c1ccco1
InChIInChI=1S/C12H13BrN2O2/c1-8-5-9(13)6-14-12(8)15-7-10(16)11-3-2-4-17-11/h2-6,10,16H,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyPSFFBXOECACBMJ-JTQLQIEISA-N
MW297.15 g/mol
LogP2.89
Rot. Bonds4

About (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol

(1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol (PubChem CID 97068282) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol
PubChem CID97068282
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name(1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol
SMILESCc1cc(Br)cnc1NC[C@H](O)c1ccco1
InChIInChI=1S/C12H13BrN2O2/c1-8-5-9(13)6-14-12(8)15-7-10(16)11-3-2-4-17-11/h2-6,10,16H,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyPSFFBXOECACBMJ-JTQLQIEISA-N
XLogP2.89
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol?
The IUPAC name of (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol (CID 97068282) is (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol.
What is the SMILES notation for (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol?
The canonical SMILES for (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol is Cc1cc(Br)cnc1NC[C@H](O)c1ccco1.
What is the InChIKey of (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol?
The InChIKey is PSFFBXOECACBMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8-5-9(13)6-14-12(8)15-7-10(16)11-3-2-4-17-11/h2-6,10,16H,7H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol?
(1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol has a molecular weight of 297.15 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-(furan-2-yl)ethanol is sourced from PubChem (CID 97068282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).