2-[(benzylamino)methyl]-4-bromophenol

C14H14BrNO — CID 973053

IUPAC2-[(benzylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNCc1ccccc1
InChIInChI=1S/C14H14BrNO/c15-13-6-7-14(17)12(8-13)10-16-9-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2
InChIKeyXABUIEWCTSXDKR-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.44
Rot. Bonds4

About 2-[(benzylamino)methyl]-4-bromophenol

2-[(benzylamino)methyl]-4-bromophenol (PubChem CID 973053) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(benzylamino)methyl]-4-bromophenol
PubChem CID973053
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name2-[(benzylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNCc1ccccc1
InChIInChI=1S/C14H14BrNO/c15-13-6-7-14(17)12(8-13)10-16-9-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2
InChIKeyXABUIEWCTSXDKR-UHFFFAOYSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.44
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 2-[(benzylamino)methyl]-4-bromophenol?
The IUPAC name of 2-[(benzylamino)methyl]-4-bromophenol (CID 973053) is 2-[(benzylamino)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(benzylamino)methyl]-4-bromophenol?
The canonical SMILES for 2-[(benzylamino)methyl]-4-bromophenol is Oc1ccc(Br)cc1CNCc1ccccc1.
What is the InChIKey of 2-[(benzylamino)methyl]-4-bromophenol?
The InChIKey is XABUIEWCTSXDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c15-13-6-7-14(17)12(8-13)10-16-9-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2.
What are the key properties of 2-[(benzylamino)methyl]-4-bromophenol?
2-[(benzylamino)methyl]-4-bromophenol has a molecular weight of 292.18 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)methyl]-4-bromophenol is sourced from PubChem (CID 973053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).