(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine

C9H11BrN2O — CID 130690048

IUPAC(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(Br)cnc1OC
InChIInChI=1S/C9H11BrN2O/c1-3-8(11)7-4-6(10)5-12-9(7)13-2/h3-5,8H,1,11H2,2H3/t8-/m0/s1
InChIKeyPNIBWTNLTSPVFM-QMMMGPOBSA-N
MW243.10 g/mol
LogP2.04
Rot. Bonds3

About (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine

(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine (PubChem CID 130690048) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine
PubChem CID130690048
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(Br)cnc1OC
InChIInChI=1S/C9H11BrN2O/c1-3-8(11)7-4-6(10)5-12-9(7)13-2/h3-5,8H,1,11H2,2H3/t8-/m0/s1
InChIKeyPNIBWTNLTSPVFM-QMMMGPOBSA-N
XLogP2.04
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine (CID 130690048) is (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine is C=C[C@H](N)c1cc(Br)cnc1OC.
What is the InChIKey of (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine?
The InChIKey is PNIBWTNLTSPVFM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-3-8(11)7-4-6(10)5-12-9(7)13-2/h3-5,8H,1,11H2,2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine?
(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine has a molecular weight of 243.10 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 130690048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).