N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

C16H19BrINOS — CID 104657751

IUPACN-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C16H19BrINOS/c1-3-7-19-16(12-9-15(18)21-10-12)11-5-6-14(20-4-2)13(17)8-11/h5-6,8-10,16,19H,3-4,7H2,1-2H3
InChIKeyKZKVMCAWZNFCRF-UHFFFAOYSA-N
MW480.21 g/mol
LogP5.60
Rot. Bonds7

About N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (PubChem CID 104657751) has the molecular formula C16H19BrINOS and a molecular weight of 480.21 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
PubChem CID104657751
Molecular FormulaC16H19BrINOS
Molecular Weight480.21 g/mol
Exact Mass478.94
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C16H19BrINOS/c1-3-7-19-16(12-9-15(18)21-10-12)11-5-6-14(20-4-2)13(17)8-11/h5-6,8-10,16,19H,3-4,7H2,1-2H3
InChIKeyKZKVMCAWZNFCRF-UHFFFAOYSA-N
XLogP5.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.21
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)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-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691128
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104657714
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961353
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(3-fluorophenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 115791930
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 104657719
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (CID 104657751) is N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(I)c1)c1ccc(OCC)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is KZKVMCAWZNFCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrINOS/c1-3-7-19-16(12-9-15(18)21-10-12)11-5-6-14(20-4-2)13(17)8-11/h5-6,8-10,16,19H,3-4,7H2,1-2H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 480.21 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 104657751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).