3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol

C9H10BrNO — CID 130682320

IUPAC3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol
SMILESC=C[C@H](N)c1cccc(O)c1Br
InChIInChI=1S/C9H10BrNO/c1-2-7(11)6-4-3-5-8(12)9(6)10/h2-5,7,12H,1,11H2/t7-/m0/s1
InChIKeyICARERGSKVHUPC-ZETCQYMHSA-N
MW228.09 g/mol
LogP2.34
Rot. Bonds2

About 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol

3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol (PubChem CID 130682320) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol.

Molecular Properties

Compound Name3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol
PubChem CID130682320
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol
SMILESC=C[C@H](N)c1cccc(O)c1Br
InChIInChI=1S/C9H10BrNO/c1-2-7(11)6-4-3-5-8(12)9(6)10/h2-5,7,12H,1,11H2/t7-/m0/s1
InChIKeyICARERGSKVHUPC-ZETCQYMHSA-N
XLogP2.34
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130642432
2-[(1R)-1-aminoprop-2-enyl]phenol
CID 55278919
2-[(1R)-1-aminoprop-2-enyl]-6-bromophenol;hydrochloride
CID 171202774
2-[(1S)-1-aminoprop-2-enyl]-6-chlorophenol
CID 130645432
1-(3-bromo-2-fluorophenyl)prop-2-en-1-amine
CID 103692976
2-[(1R)-1-aminoprop-2-enyl]-6-iodophenol
CID 130635018
6-[(1R)-1-aminoprop-2-enyl]-2-bromo-3-fluorophenol
CID 130894325
2-bromo-3-propan-2-ylphenol
CID 23114133
3-(1-aminoprop-2-enyl)-2-hydroxybenzoic acid
CID 70184643
2-bromo-3-[(1R)-1-hydroxyethyl]phenol
CID 118486754
(1R)-1-(2-chloro-3-fluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171203034
1-(2-bromofuran-3-yl)prop-2-en-1-amine
CID 103846063

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol?
The IUPAC name of 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol (CID 130682320) is 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol.
What is the SMILES notation for 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol?
The canonical SMILES for 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol is C=C[C@H](N)c1cccc(O)c1Br.
What is the InChIKey of 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol?
The InChIKey is ICARERGSKVHUPC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-2-7(11)6-4-3-5-8(12)9(6)10/h2-5,7,12H,1,11H2/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol?
3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol has a molecular weight of 228.09 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol is sourced from PubChem (CID 130682320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).