2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol

C16H16BrNO — CID 753626

IUPAC2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2ccc(Br)cc2)c1O
InChIInChI=1S/C16H16BrNO/c1-2-4-12-5-3-6-13(16(12)19)11-18-15-9-7-14(17)8-10-15/h2-3,5-10,18-19H,1,4,11H2
InChIKeyVTCAYYAODRNKKJ-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.50
Rot. Bonds5

About 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol

2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol (PubChem CID 753626) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol
PubChem CID753626
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2ccc(Br)cc2)c1O
InChIInChI=1S/C16H16BrNO/c1-2-4-12-5-3-6-13(16(12)19)11-18-15-9-7-14(17)8-10-15/h2-3,5-10,18-19H,1,4,11H2
InChIKeyVTCAYYAODRNKKJ-UHFFFAOYSA-N
XLogP4.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-3-prop-2-enylanilino)-6-prop-2-enylphenol
CID 70357054
5-prop-2-enylnaphthalen-1-ol
CID 139534699
2-[[(2-hydroxyphenyl)methylhydrazinylidene]methyl]-6-prop-2-enylphenol
CID 137185570
4-bromo-N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 23851103
2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 661833
2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 1120113
2-anilino-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135490294
methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 61391356
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
2-[(Z)-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136912023
2-bromo-6-[[(6-fluoro-3-pyridinyl)amino]methyl]phenol
CID 103934212

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol (CID 753626) is 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol is C=CCc1cccc(CNc2ccc(Br)cc2)c1O.
What is the InChIKey of 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol?
The InChIKey is VTCAYYAODRNKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-2-4-12-5-3-6-13(16(12)19)11-18-15-9-7-14(17)8-10-15/h2-3,5-10,18-19H,1,4,11H2.
What are the key properties of 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol?
2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol has a molecular weight of 318.21 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 753626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).