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

C13H18BrNO2 — CID 114264659

IUPAC2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol
SMILESC=CCOC(C)CNCc1ccc(O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-6-17-10(2)8-15-9-11-4-5-13(16)12(14)7-11/h3-5,7,10,15-16H,1,6,8-9H2,2H3
InChIKeyUIDNXUHQCYLOHA-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.84
Rot. Bonds7

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

2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol (PubChem CID 114264659) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol
PubChem CID114264659
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol
SMILESC=CCOC(C)CNCc1ccc(O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-6-17-10(2)8-15-9-11-4-5-13(16)12(14)7-11/h3-5,7,10,15-16H,1,6,8-9H2,2H3
InChIKeyUIDNXUHQCYLOHA-UHFFFAOYSA-N
XLogP2.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264050
2-bromo-4-[(2-methylpentylamino)methyl]phenol
CID 115908134
N-[(3,4-dibromophenyl)methyl]-2-ethoxypropan-1-amine
CID 115693242
2-bromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 63044819
N-[(4-bromo-3-methylphenyl)methyl]-2-ethoxypropan-1-amine
CID 115668244
2-bromo-4-[[2-(2-hydroxyethyl)pentylamino]methyl]phenol
CID 114145275
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]acetate
CID 63045145
2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 114264043
2,6-dibromo-4-[(2-methoxypropylamino)methyl]phenol
CID 107741128
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
2-bromo-4-[(2-ethoxyethylamino)methyl]phenol
CID 60956459
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol (CID 114264659) is 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol is C=CCOC(C)CNCc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol?
The InChIKey is UIDNXUHQCYLOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-6-17-10(2)8-15-9-11-4-5-13(16)12(14)7-11/h3-5,7,10,15-16H,1,6,8-9H2,2H3.
What are the key properties of 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol?
2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol has a molecular weight of 300.20 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol is sourced from PubChem (CID 114264659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).