3-chloro-2-[(2,5-dibromoanilino)methyl]phenol

C13H10Br2ClNO — CID 113276502

IUPAC3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1cc(Br)ccc1Br
InChIInChI=1S/C13H10Br2ClNO/c14-8-4-5-10(15)12(6-8)17-7-9-11(16)2-1-3-13(9)18/h1-6,17-18H,7H2
InChIKeyDPCSZQDRPPDRQC-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.18
Rot. Bonds3

About 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol

3-chloro-2-[(2,5-dibromoanilino)methyl]phenol (PubChem CID 113276502) has the molecular formula C13H10Br2ClNO and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
PubChem CID113276502
Molecular FormulaC13H10Br2ClNO
Molecular Weight391.49 g/mol
Exact Mass388.88
IUPAC Name3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1cc(Br)ccc1Br
InChIInChI=1S/C13H10Br2ClNO/c14-8-4-5-10(15)12(6-8)17-7-9-11(16)2-1-3-13(9)18/h1-6,17-18H,7H2
InChIKeyDPCSZQDRPPDRQC-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-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
CID 107633445
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
CID 107788099
2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
CID 114317923
2,5-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43432251
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-2-fluoroaniline
CID 43555320
2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
CID 112606455
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
5-bromo-2-chloro-N-[(2-chloro-6-nitrophenyl)methyl]aniline
CID 63745465
4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile
CID 114318249

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol (CID 113276502) is 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol is Oc1cccc(Cl)c1CNc1cc(Br)ccc1Br.
What is the InChIKey of 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol?
The InChIKey is DPCSZQDRPPDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO/c14-8-4-5-10(15)12(6-8)17-7-9-11(16)2-1-3-13(9)18/h1-6,17-18H,7H2.
What are the key properties of 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol?
3-chloro-2-[(2,5-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 3-chloro-2-[(2,5-dibromoanilino)methyl]phenol is sourced from PubChem (CID 113276502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).