N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine

C9H13BrINS — CID 106844681

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
SMILESBrc1ccc(CNCCCCI)s1
InChIInChI=1S/C9H13BrINS/c10-9-4-3-8(13-9)7-12-6-2-1-5-11/h3-4,12H,1-2,5-7H2
InChIKeyAAGHFCYATZJYML-UHFFFAOYSA-N
MW374.09 g/mol
LogP3.82
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine

N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine (PubChem CID 106844681) has the molecular formula C9H13BrINS and a molecular weight of 374.09 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
PubChem CID106844681
Molecular FormulaC9H13BrINS
Molecular Weight374.09 g/mol
Exact Mass372.90
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
SMILESBrc1ccc(CNCCCCI)s1
InChIInChI=1S/C9H13BrINS/c10-9-4-3-8(13-9)7-12-6-2-1-5-11/h3-4,12H,1-2,5-7H2
InChIKeyAAGHFCYATZJYML-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.09
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-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

1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-bromothiophen-2-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923022
N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine
CID 115656497
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine
CID 106121901
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 61484771
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
CID 91663076
N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104561851

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine (CID 106844681) is N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine is Brc1ccc(CNCCCCI)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine?
The InChIKey is AAGHFCYATZJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrINS/c10-9-4-3-8(13-9)7-12-6-2-1-5-11/h3-4,12H,1-2,5-7H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine?
N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine has a molecular weight of 374.09 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine is sourced from PubChem (CID 106844681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).