2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol

C14H12Br2ClNO — CID 126119657

IUPAC2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol
SMILESCc1c(Cl)cccc1NCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H12Br2ClNO/c1-8-12(17)3-2-4-13(8)18-7-9-5-10(15)6-11(16)14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyFNVDXNCMQORBKG-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.49
Rot. Bonds3

About 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol

2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol (PubChem CID 126119657) has the molecular formula C14H12Br2ClNO and a molecular weight of 405.52 g/mol. Its IUPAC name is 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol
PubChem CID126119657
Molecular FormulaC14H12Br2ClNO
Molecular Weight405.52 g/mol
Exact Mass402.90
IUPAC Name2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol
SMILESCc1c(Cl)cccc1NCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H12Br2ClNO/c1-8-12(17)3-2-4-13(8)18-7-9-5-10(15)6-11(16)14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyFNVDXNCMQORBKG-UHFFFAOYSA-N
XLogP5.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.49
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-6-[(2,3-dimethylanilino)methyl]phenol
CID 126128843
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
2,4-dibromo-6-[(5-chloro-2-methylanilino)methyl]phenol
CID 126121269
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
CID 43758567
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
CID 126127109
2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
CID 112606455
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 43763039
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
3-chloro-2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 28543484
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol (CID 126119657) is 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol is Cc1c(Cl)cccc1NCc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol?
The InChIKey is FNVDXNCMQORBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO/c1-8-12(17)3-2-4-13(8)18-7-9-5-10(15)6-11(16)14(9)19/h2-6,18-19H,7H2,1H3.
What are the key properties of 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol?
2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol has a molecular weight of 405.52 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol is sourced from PubChem (CID 126119657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).