2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine

C17H19BrIN — CID 65490315

IUPAC2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1ccc(I)cc1)Cc1ccccc1Br
InChIInChI=1S/C17H19BrIN/c1-20-12-14(10-13-6-8-16(19)9-7-13)11-15-4-2-3-5-17(15)18/h2-9,14,20H,10-12H2,1H3
InChIKeyWWMQIVMYIGWACV-UHFFFAOYSA-N
MW444.15 g/mol
LogP4.67
Rot. Bonds6

About 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine

2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine (PubChem CID 65490315) has the molecular formula C17H19BrIN and a molecular weight of 444.15 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine
PubChem CID65490315
Molecular FormulaC17H19BrIN
Molecular Weight444.15 g/mol
Exact Mass442.97
IUPAC Name2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1ccc(I)cc1)Cc1ccccc1Br
InChIInChI=1S/C17H19BrIN/c1-20-12-14(10-13-6-8-16(19)9-7-13)11-15-4-2-3-5-17(15)18/h2-9,14,20H,10-12H2,1H3
InChIKeyWWMQIVMYIGWACV-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.15
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-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

2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)propan-1-ol
CID 66040471
2-[(4-iodophenyl)methyl]-N-methylbutan-1-amine
CID 65490309
2-[(2-bromophenyl)methyl]-3-(3-bromothiophen-2-yl)-N-methylpropan-1-amine
CID 63521959
2-[(2-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049663
2-[(4-iodophenyl)methyl]-N,4-dimethylpentan-1-amine
CID 65477138
2-[(4-iodophenyl)methyl]-N-methylpentan-1-amine
CID 65488914
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 63523145
2-[(2-bromophenyl)methyl]-5-methoxy-N-methylpentan-1-amine
CID 62515977
2-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)-N-methylpropan-1-amine
CID 63523561
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
N-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-iodophenyl)propan-1-amine
CID 65489511
2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-bromophenyl)-N-methylpropan-1-amine
CID 63521897

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine (CID 65490315) is 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine is CNCC(Cc1ccc(I)cc1)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine?
The InChIKey is WWMQIVMYIGWACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrIN/c1-20-12-14(10-13-6-8-16(19)9-7-13)11-15-4-2-3-5-17(15)18/h2-9,14,20H,10-12H2,1H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine?
2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine has a molecular weight of 444.15 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 65490315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).