4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide

C16H18BrN3O — CID 115402332

IUPAC4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(COc2ccc(Br)cc2C(C)C)ccn1
InChIInChI=1S/C16H18BrN3O/c1-10(2)13-8-12(17)3-4-15(13)21-9-11-5-6-20-14(7-11)16(18)19/h3-8,10H,9H2,1-2H3,(H3,18,19)
InChIKeyWAXRIMXIQNGOTB-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.83
Rot. Bonds5

About 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide

4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide (PubChem CID 115402332) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide
PubChem CID115402332
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(COc2ccc(Br)cc2C(C)C)ccn1
InChIInChI=1S/C16H18BrN3O/c1-10(2)13-8-12(17)3-4-15(13)21-9-11-5-6-20-14(7-11)16(18)19/h3-8,10H,9H2,1-2H3,(H3,18,19)
InChIKeyWAXRIMXIQNGOTB-UHFFFAOYSA-N
XLogP3.83
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide
CID 63882440
4-[[2-(hydroxymethyl)phenoxy]methyl]pyridine-2-carboximidamide
CID 63880691
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]phenol
CID 113302917
3-(4-bromo-2-propan-2-ylphenoxy)pyridine-2-carboximidamide
CID 115402309
5-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 115402628
4-[(4-propylphenoxy)methyl]pyridine-2-carboximidamide
CID 63882645
2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 115402080
4-(hydroxymethyl)pyridine-2-carboximidamide
CID 63882803
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 78953406
4-[(4-methoxyphenyl)methoxymethyl]pyridine-2-carboximidamide
CID 63882445
4-[(3-tert-butylphenoxy)methyl]pyridine-2-carboximidamide
CID 63882454
4-(2-methylpropylsulfanylmethyl)pyridine-2-carboximidamide
CID 63881662

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide?
The IUPAC name of 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide (CID 115402332) is 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide.
What is the SMILES notation for 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide?
The canonical SMILES for 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1cc(COc2ccc(Br)cc2C(C)C)ccn1.
What is the InChIKey of 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide?
The InChIKey is WAXRIMXIQNGOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10(2)13-8-12(17)3-4-15(13)21-9-11-5-6-20-14(7-11)16(18)19/h3-8,10H,9H2,1-2H3,(H3,18,19).
What are the key properties of 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide?
4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide has a molecular weight of 348.24 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 115402332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).