4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol

C14H13BrClNO — CID 107737625

IUPAC4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
SMILESCc1c(Cl)cccc1NCc1cc(Br)ccc1O
InChIInChI=1S/C14H13BrClNO/c1-9-12(16)3-2-4-13(9)17-8-10-7-11(15)5-6-14(10)18/h2-7,17-18H,8H2,1H3
InChIKeyKIBCRDCBLMJPGB-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.73
Rot. Bonds3

About 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol

4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol (PubChem CID 107737625) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
PubChem CID107737625
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
SMILESCc1c(Cl)cccc1NCc1cc(Br)ccc1O
InChIInChI=1S/C14H13BrClNO/c1-9-12(16)3-2-4-13(9)17-8-10-7-11(15)5-6-14(10)18/h2-7,17-18H,8H2,1H3
InChIKeyKIBCRDCBLMJPGB-UHFFFAOYSA-N
XLogP4.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.73
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-[(3-chloro-2-methylanilino)methyl]phenol
CID 126119657
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
CID 43758567
2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
CID 103478322
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
CID 126127109
3-chloro-2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 28543484
2-chloro-6-[(2,4-dibromoanilino)methyl]phenol
CID 112606455
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol (CID 107737625) is 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol is Cc1c(Cl)cccc1NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol?
The InChIKey is KIBCRDCBLMJPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9-12(16)3-2-4-13(9)17-8-10-7-11(15)5-6-14(10)18/h2-7,17-18H,8H2,1H3.
What are the key properties of 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol?
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol has a molecular weight of 326.62 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol is sourced from PubChem (CID 107737625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).