N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine

C18H22BrNO — CID 83138173

IUPACN-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C18H22BrNO/c1-3-9-20-12-15-5-4-6-16(11-15)13-21-17-7-8-18(19)14(2)10-17/h4-8,10-11,20H,3,9,12-13H2,1-2H3
InChIKeyZSFMFABXYBNEEF-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.84
Rot. Bonds7

About N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine

N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine (PubChem CID 83138173) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
PubChem CID83138173
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C18H22BrNO/c1-3-9-20-12-15-5-4-6-16(11-15)13-21-17-7-8-18(19)14(2)10-17/h4-8,10-11,20H,3,9,12-13H2,1-2H3
InChIKeyZSFMFABXYBNEEF-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine 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

N-[[3-[(3,4-dimethylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63496452
N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107559225
N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83138179
N-[[3-[(3-bromo-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500797
N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 81313712
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 39368953
4-[(4-bromo-3-methylphenoxy)methyl]-N-propylpyridin-2-amine
CID 83140667
N-[(4-bromo-3-methylphenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 66474852
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184
N-[[3-[(3,5-difluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 105402373
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 103037800

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine (CID 83138173) is N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(COc2ccc(Br)c(C)c2)c1.
What is the InChIKey of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is ZSFMFABXYBNEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-9-20-12-15-5-4-6-16(11-15)13-21-17-7-8-18(19)14(2)10-17/h4-8,10-11,20H,3,9,12-13H2,1-2H3.
What are the key properties of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine?
N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 83138173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).