5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine

C12H27IN2O — CID 153010708

IUPAC5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine
SMILESCCC(C)(CCCCN)OCCCCNI
InChIInChI=1S/C12H27IN2O/c1-3-12(2,8-4-5-9-14)16-11-7-6-10-15-13/h15H,3-11,14H2,1-2H3
InChIKeyUZZQCYUEVDDMJU-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.02
Rot. Bonds11

About 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine

5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine (PubChem CID 153010708) has the molecular formula C12H27IN2O and a molecular weight of 342.27 g/mol. Its IUPAC name is 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine.

Molecular Properties

Compound Name5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine
PubChem CID153010708
Molecular FormulaC12H27IN2O
Molecular Weight342.27 g/mol
Exact Mass342.12
IUPAC Name5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine
SMILESCCC(C)(CCCCN)OCCCCNI
InChIInChI=1S/C12H27IN2O/c1-3-12(2,8-4-5-9-14)16-11-7-6-10-15-13/h15H,3-11,14H2,1-2H3
InChIKeyUZZQCYUEVDDMJU-UHFFFAOYSA-N
XLogP3.02
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine?
The IUPAC name of 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine (CID 153010708) is 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine.
What is the SMILES notation for 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine?
The canonical SMILES for 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine is CCC(C)(CCCCN)OCCCCNI.
What is the InChIKey of 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine?
The InChIKey is UZZQCYUEVDDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27IN2O/c1-3-12(2,8-4-5-9-14)16-11-7-6-10-15-13/h15H,3-11,14H2,1-2H3.
What are the key properties of 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine?
5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine has a molecular weight of 342.27 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(iodoamino)butoxy]-5-methylheptan-1-amine is sourced from PubChem (CID 153010708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).