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

C16H17BrClNO2 — CID 60981482

IUPAC2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
SMILESCC(C)Oc1ccc(NCc2ccc(O)c(Br)c2)cc1Cl
InChIInChI=1S/C16H17BrClNO2/c1-10(2)21-16-6-4-12(8-14(16)18)19-9-11-3-5-15(20)13(17)7-11/h3-8,10,19-20H,9H2,1-2H3
InChIKeyCXSXJDBIOQGCRI-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.21
Rot. Bonds5

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

2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol (PubChem CID 60981482) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
PubChem CID60981482
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC Name2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
SMILESCC(C)Oc1ccc(NCc2ccc(O)c(Br)c2)cc1Cl
InChIInChI=1S/C16H17BrClNO2/c1-10(2)21-16-6-4-12(8-14(16)18)19-9-11-3-5-15(20)13(17)7-11/h3-8,10,19-20H,9H2,1-2H3
InChIKeyCXSXJDBIOQGCRI-UHFFFAOYSA-N
XLogP5.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 43727167
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
4-[(3-bromo-4-hydroxyphenyl)methylamino]-2,6-dichlorophenol
CID 107678911
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
6-[(3-chloro-4-propan-2-yloxyanilino)methyl]pyridin-3-ol
CID 79781863
3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol (CID 60981482) is 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol is CC(C)Oc1ccc(NCc2ccc(O)c(Br)c2)cc1Cl.
What is the InChIKey of 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol?
The InChIKey is CXSXJDBIOQGCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-10(2)21-16-6-4-12(8-14(16)18)19-9-11-3-5-15(20)13(17)7-11/h3-8,10,19-20H,9H2,1-2H3.
What are the key properties of 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol?
2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol has a molecular weight of 370.67 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol is sourced from PubChem (CID 60981482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).