4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol

C16H17BrClNO — CID 107737675

IUPAC4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol
SMILESCC(Cc1ccccc1Cl)NCc1cc(Br)ccc1O
InChIInChI=1S/C16H17BrClNO/c1-11(8-12-4-2-3-5-15(12)18)19-10-13-9-14(17)6-7-16(13)20/h2-7,9,11,19-20H,8,10H2,1H3
InChIKeyAKTFJAGUMVATCK-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.53
Rot. Bonds5

About 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol

4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol (PubChem CID 107737675) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol
PubChem CID107737675
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol
SMILESCC(Cc1ccccc1Cl)NCc1cc(Br)ccc1O
InChIInChI=1S/C16H17BrClNO/c1-11(8-12-4-2-3-5-15(12)18)19-10-13-9-14(17)6-7-16(13)20/h2-7,9,11,19-20H,8,10H2,1H3
InChIKeyAKTFJAGUMVATCK-UHFFFAOYSA-N
XLogP4.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.53
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

4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 107737718
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
2-[[1-(4-bromo-2-chlorophenyl)ethylamino]methyl]phenol
CID 114331621
2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]-6-fluorophenol
CID 115951107
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]phenol
CID 63324431
1-(2-chlorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]propan-2-amine
CID 63428003
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)propan-2-amine
CID 43677455
1-(2-chlorophenyl)-N-ethylpropan-2-amine
CID 43677539
N-[(5-chlorofuran-2-yl)methyl]-1-(2-chlorophenyl)propan-2-amine
CID 60780252
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol (CID 107737675) is 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol is CC(Cc1ccccc1Cl)NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol?
The InChIKey is AKTFJAGUMVATCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(8-12-4-2-3-5-15(12)18)19-10-13-9-14(17)6-7-16(13)20/h2-7,9,11,19-20H,8,10H2,1H3.
What are the key properties of 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol?
4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol has a molecular weight of 354.68 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol is sourced from PubChem (CID 107737675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).