N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine

C9H12BrIN2 — CID 114503620

IUPACN-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
SMILESBrc1cncc(CNCCCI)c1
InChIInChI=1S/C9H12BrIN2/c10-9-4-8(6-13-7-9)5-12-3-1-2-11/h4,6-7,12H,1-3,5H2
InChIKeyNYMRZENTERYOHY-UHFFFAOYSA-N
MW355.02 g/mol
LogP2.76
Rot. Bonds5

About N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine

N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine (PubChem CID 114503620) has the molecular formula C9H12BrIN2 and a molecular weight of 355.02 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
PubChem CID114503620
Molecular FormulaC9H12BrIN2
Molecular Weight355.02 g/mol
Exact Mass353.92
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
SMILESBrc1cncc(CNCCCI)c1
InChIInChI=1S/C9H12BrIN2/c10-9-4-8(6-13-7-9)5-12-3-1-2-11/h4,6-7,12H,1-3,5H2
InChIKeyNYMRZENTERYOHY-UHFFFAOYSA-N
XLogP2.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.02
LogP ≤ 52.76
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'}

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 115778146
N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 104796774
N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide
CID 104856887
1-(5-bromo-3-pyridinyl)-N-iodomethanamine
CID 91903017
N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 113454152
N-[(5-bromo-3-pyridinyl)methyl]-1-pyridin-4-ylmethanamine
CID 115745327
N-[(5-bromo-3-pyridinyl)methyl]-2-(2-chloroethoxy)ethanamine
CID 104811165
N-[(5-bromo-3-pyridinyl)methyl]-2-cyclohexylethanamine
CID 113454132
N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 104856993
3-[(5-bromo-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 104796849
1-[(5-bromo-3-pyridinyl)methylamino]-2-methylpropan-2-ol
CID 104796974
3-(5-bromo-3-pyridinyl)-N-propylpropan-1-amine
CID 104810395

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine (CID 114503620) is N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine is Brc1cncc(CNCCCI)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine?
The InChIKey is NYMRZENTERYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrIN2/c10-9-4-8(6-13-7-9)5-12-3-1-2-11/h4,6-7,12H,1-3,5H2.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine?
N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine has a molecular weight of 355.02 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine is sourced from PubChem (CID 114503620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).