4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol

C16H18BrNO — CID 3604512

IUPAC4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol
SMILESCC(C)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)12-3-6-15(7-4-12)18-10-13-9-14(17)5-8-16(13)19/h3-9,11,18-19H,10H2,1-2H3
InChIKeyWLZCSKSUZOUBQZ-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.89
Rot. Bonds4

About 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol

4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol (PubChem CID 3604512) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol
PubChem CID3604512
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol
SMILESCC(C)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)12-3-6-15(7-4-12)18-10-13-9-14(17)5-8-16(13)19/h3-9,11,18-19H,10H2,1-2H3
InChIKeyWLZCSKSUZOUBQZ-UHFFFAOYSA-N
XLogP4.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol (CID 3604512) is 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol is CC(C)c1ccc(NCc2cc(Br)ccc2O)cc1.
What is the InChIKey of 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol?
The InChIKey is WLZCSKSUZOUBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11(2)12-3-6-15(7-4-12)18-10-13-9-14(17)5-8-16(13)19/h3-9,11,18-19H,10H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol?
4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol has a molecular weight of 320.23 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-propan-2-ylanilino)methyl]phenol is sourced from PubChem (CID 3604512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).