2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol

C14H13BrClNO — CID 103581659

IUPAC2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol
SMILESOc1ccccc1CNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H13BrClNO/c15-12-6-5-10(7-13(12)16)8-17-9-11-3-1-2-4-14(11)18/h1-7,17-18H,8-9H2
InChIKeyGIQYKPVBDSHGNR-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.10
Rot. Bonds4

About 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol

2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol (PubChem CID 103581659) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol
PubChem CID103581659
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol
SMILESOc1ccccc1CNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H13BrClNO/c15-12-6-5-10(7-13(12)16)8-17-9-11-3-1-2-4-14(11)18/h1-7,17-18H,8-9H2
InChIKeyGIQYKPVBDSHGNR-UHFFFAOYSA-N
XLogP4.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.10
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

2,6-dibromo-4-[[(2-hydroxyphenyl)methylamino]methyl]phenol
CID 107741111
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
4-[(4-bromo-3-chlorophenyl)methylamino]butan-1-ol
CID 171065990
N-[(4-bromo-3-chlorophenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 103581569
N-benzyl-2-[(4-bromo-3-chlorophenyl)methylamino]acetamide
CID 103581561
2-[(benzylamino)methyl]phenol chloride
CID 53350489
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
1-(3,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine
CID 63478519
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 103581768
2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106251907

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol?
The IUPAC name of 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol (CID 103581659) is 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol?
The canonical SMILES for 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol is Oc1ccccc1CNCc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol?
The InChIKey is GIQYKPVBDSHGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c15-12-6-5-10(7-13(12)16)8-17-9-11-3-1-2-4-14(11)18/h1-7,17-18H,8-9H2.
What are the key properties of 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol?
2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol has a molecular weight of 326.62 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenol is sourced from PubChem (CID 103581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).