4-bromo-2-[(prop-2-enylamino)methyl]phenol

C10H12BrNO — CID 50999586

IUPAC4-bromo-2-[(prop-2-enylamino)methyl]phenol
SMILESC=CCNCc1cc(Br)ccc1O
InChIInChI=1S/C10H12BrNO/c1-2-5-12-7-8-6-9(11)3-4-10(8)13/h2-4,6,12-13H,1,5,7H2
InChIKeyVSBFEMJDQIHQJY-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.43
Rot. Bonds4

About 4-bromo-2-[(prop-2-enylamino)methyl]phenol

4-bromo-2-[(prop-2-enylamino)methyl]phenol (PubChem CID 50999586) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 4-bromo-2-[(prop-2-enylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(prop-2-enylamino)methyl]phenol
PubChem CID50999586
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name4-bromo-2-[(prop-2-enylamino)methyl]phenol
SMILESC=CCNCc1cc(Br)ccc1O
InChIInChI=1S/C10H12BrNO/c1-2-5-12-7-8-6-9(11)3-4-10(8)13/h2-4,6,12-13H,1,5,7H2
InChIKeyVSBFEMJDQIHQJY-UHFFFAOYSA-N
XLogP2.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(but-2-ynylamino)methyl]phenol
CID 115866209
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
4-bromo-2-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 103773788
4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol
CID 115639531
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324955
4-bromo-2-[(2-ethoxypropylamino)methyl]phenol
CID 115655656
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
4-bromo-2-[[(2-methoxyphenyl)methylamino]methyl]phenol
CID 45029997
2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850924
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
CID 103838856

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(prop-2-enylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(prop-2-enylamino)methyl]phenol (CID 50999586) is 4-bromo-2-[(prop-2-enylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(prop-2-enylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(prop-2-enylamino)methyl]phenol is C=CCNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(prop-2-enylamino)methyl]phenol?
The InChIKey is VSBFEMJDQIHQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-2-5-12-7-8-6-9(11)3-4-10(8)13/h2-4,6,12-13H,1,5,7H2.
What are the key properties of 4-bromo-2-[(prop-2-enylamino)methyl]phenol?
4-bromo-2-[(prop-2-enylamino)methyl]phenol has a molecular weight of 242.12 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(prop-2-enylamino)methyl]phenol is sourced from PubChem (CID 50999586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).