4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol

C16H18BrNO2 — CID 43695780

IUPAC4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol
SMILESCC(Cc1ccc(Br)cc1)NCc1ccc(O)cc1O
InChIInChI=1S/C16H18BrNO2/c1-11(8-12-2-5-14(17)6-3-12)18-10-13-4-7-15(19)9-16(13)20/h2-7,9,11,18-20H,8,10H2,1H3
InChIKeyYCYSORGDHJRYFH-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.58
Rot. Bonds5

About 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol

4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol (PubChem CID 43695780) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol
PubChem CID43695780
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol
SMILESCC(Cc1ccc(Br)cc1)NCc1ccc(O)cc1O
InChIInChI=1S/C16H18BrNO2/c1-11(8-12-2-5-14(17)6-3-12)18-10-13-4-7-15(19)9-16(13)20/h2-7,9,11,18-20H,8,10H2,1H3
InChIKeyYCYSORGDHJRYFH-UHFFFAOYSA-N
XLogP3.58
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-[(2-fluorophenyl)methyl]propan-2-amine
CID 43696028
N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956706
4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
CID 115640024
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-bromophenyl)propan-2-amine
CID 43695878
4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 63989718
4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
CID 60735142
4-[2-(2,4,6-tribromoanilino)propyl]phenol
CID 115494008
1-(4-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]propan-2-amine
CID 60789791
4-[2-(benzylamino)propyl]phenol;hydrobromide
CID 54609236
1-(4-bromophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]propan-2-amine
CID 43696003
4-[2-[(4-methylphenyl)methylamino]propyl]phenol
CID 78943624

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol (CID 43695780) is 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol is CC(Cc1ccc(Br)cc1)NCc1ccc(O)cc1O.
What is the InChIKey of 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol?
The InChIKey is YCYSORGDHJRYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(8-12-2-5-14(17)6-3-12)18-10-13-4-7-15(19)9-16(13)20/h2-7,9,11,18-20H,8,10H2,1H3.
What are the key properties of 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol?
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol has a molecular weight of 336.23 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43695780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).