4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol

C17H18BrNO — CID 82977314

IUPAC4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
SMILESCN(Cc1cc(Br)ccc1O)C1CCc2ccccc21
InChIInChI=1S/C17H18BrNO/c1-19(11-13-10-14(18)7-9-17(13)20)16-8-6-12-4-2-3-5-15(12)16/h2-5,7,9-10,16,20H,6,8,11H2,1H3
InChIKeyCMPHGQWHEFOTBS-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.27
Rot. Bonds3

About 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol

4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol (PubChem CID 82977314) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
PubChem CID82977314
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
SMILESCN(Cc1cc(Br)ccc1O)C1CCc2ccccc21
InChIInChI=1S/C17H18BrNO/c1-19(11-13-10-14(18)7-9-17(13)20)16-8-6-12-4-2-3-5-15(12)16/h2-5,7,9-10,16,20H,6,8,11H2,1H3
InChIKeyCMPHGQWHEFOTBS-UHFFFAOYSA-N
XLogP4.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
CID 82976717
N-methyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 134791752
N-[(2,3-difluorophenyl)methyl]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 134039074
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]benzonitrile
CID 134043154
N'-(2,3-dihydro-1H-inden-1-yl)-N'-methylethane-1,2-diamine
CID 62682207
N-methyl-N-(2-methylprop-2-enyl)-2,3-dihydro-1H-inden-1-amine
CID 134049939
5-bromo-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 22349548
(1S)-5-bromo-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 167334523
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-ethylacetamide
CID 134043159
4-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]benzonitrile
CID 47147174
lithium (1R)-N-methyl-N-prop-2-enyl-2,3-dihydro-1H-inden-1-amine
CID 10511981
1-N-[(4-bromophenyl)methyl]-1-N-methyl-2,3-dihydro-1H-indene-1,5-diamine
CID 79741538

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol (CID 82977314) is 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol is CN(Cc1cc(Br)ccc1O)C1CCc2ccccc21.
What is the InChIKey of 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol?
The InChIKey is CMPHGQWHEFOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-19(11-13-10-14(18)7-9-17(13)20)16-8-6-12-4-2-3-5-15(12)16/h2-5,7,9-10,16,20H,6,8,11H2,1H3.
What are the key properties of 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol?
4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol has a molecular weight of 332.24 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol is sourced from PubChem (CID 82977314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).