4-iodo-N-methylbutan-1-amine

C5H12IN — CID 88529413

IUPAC4-iodo-N-methylbutan-1-amine
SMILESCNCCCCI
InChIInChI=1S/C5H12IN/c1-7-5-3-2-4-6/h7H,2-5H2,1H3
InChIKeyOVPWEZMWPKRISI-UHFFFAOYSA-N
MW213.06 g/mol
LogP1.42
Rot. Bonds4

About 4-iodo-N-methylbutan-1-amine

4-iodo-N-methylbutan-1-amine (PubChem CID 88529413) has the molecular formula C5H12IN and a molecular weight of 213.06 g/mol. Its IUPAC name is 4-iodo-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-iodo-N-methylbutan-1-amine
PubChem CID88529413
Molecular FormulaC5H12IN
Molecular Weight213.06 g/mol
Exact Mass213.00
IUPAC Name4-iodo-N-methylbutan-1-amine
SMILESCNCCCCI
InChIInChI=1S/C5H12IN/c1-7-5-3-2-4-6/h7H,2-5H2,1H3
InChIKeyOVPWEZMWPKRISI-UHFFFAOYSA-N
XLogP1.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.06
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-methylbutan-1-amine?
The IUPAC name of 4-iodo-N-methylbutan-1-amine (CID 88529413) is 4-iodo-N-methylbutan-1-amine.
What is the SMILES notation for 4-iodo-N-methylbutan-1-amine?
The canonical SMILES for 4-iodo-N-methylbutan-1-amine is CNCCCCI.
What is the InChIKey of 4-iodo-N-methylbutan-1-amine?
The InChIKey is OVPWEZMWPKRISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12IN/c1-7-5-3-2-4-6/h7H,2-5H2,1H3.
What are the key properties of 4-iodo-N-methylbutan-1-amine?
4-iodo-N-methylbutan-1-amine has a molecular weight of 213.06 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-methylbutan-1-amine is sourced from PubChem (CID 88529413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).