2-chloro-6-[(2,4-dibromoanilino)methyl]phenol

C13H10Br2ClNO — CID 112606455

IUPAC2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccc(Br)cc1Br
InChIInChI=1S/C13H10Br2ClNO/c14-9-4-5-12(10(15)6-9)17-7-8-2-1-3-11(16)13(8)18/h1-6,17-18H,7H2
InChIKeyAYEJNSZHXNYYDL-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.18
Rot. Bonds3

About 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol

2-chloro-6-[(2,4-dibromoanilino)methyl]phenol (PubChem CID 112606455) has the molecular formula C13H10Br2ClNO and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
PubChem CID112606455
Molecular FormulaC13H10Br2ClNO
Molecular Weight391.49 g/mol
Exact Mass388.88
IUPAC Name2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccc(Br)cc1Br
InChIInChI=1S/C13H10Br2ClNO/c14-9-4-5-12(10(15)6-9)17-7-8-2-1-3-11(16)13(8)18/h1-6,17-18H,7H2
InChIKeyAYEJNSZHXNYYDL-UHFFFAOYSA-N
XLogP5.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.18
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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Related Compounds

2,4-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43229923
3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951515
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
CID 112606366
2-chloro-6-[(4-chloro-2-fluoroanilino)methyl]phenol
CID 112606494
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281
2-bromo-6-[(4-bromo-2-methylanilino)methyl]phenol
CID 61390276
2-chloro-6-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 112606398
2,5-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43432251
2,4-dibromo-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 63492584
3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
CID 113276502
2-chloro-6-[(2-chloro-5-methylanilino)methyl]phenol
CID 107631121

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol?
The IUPAC name of 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol (CID 112606455) is 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol is Oc1c(Cl)cccc1CNc1ccc(Br)cc1Br.
What is the InChIKey of 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol?
The InChIKey is AYEJNSZHXNYYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO/c14-9-4-5-12(10(15)6-9)17-7-8-2-1-3-11(16)13(8)18/h1-6,17-18H,7H2.
What are the key properties of 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol?
2-chloro-6-[(2,4-dibromoanilino)methyl]phenol has a molecular weight of 391.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,4-dibromoanilino)methyl]phenol is sourced from PubChem (CID 112606455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).