amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate

C8H13IN2O2 — CID 174808295

IUPACamino N-butyl-N-(3-iodoprop-1-ynyl)carbamate
SMILESCCCCN(C#CCI)C(=O)ON
InChIInChI=1S/C8H13IN2O2/c1-2-3-6-11(7-4-5-9)8(12)13-10/h2-3,5-6,10H2,1H3
InChIKeyIHQIWORDPPDJPW-UHFFFAOYSA-N
MW296.11 g/mol
LogP1.49
Rot. Bonds3

About amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate

amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate (PubChem CID 174808295) has the molecular formula C8H13IN2O2 and a molecular weight of 296.11 g/mol. Its IUPAC name is amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate.

Molecular Properties

Compound Nameamino N-butyl-N-(3-iodoprop-1-ynyl)carbamate
PubChem CID174808295
Molecular FormulaC8H13IN2O2
Molecular Weight296.11 g/mol
Exact Mass296.00
IUPAC Nameamino N-butyl-N-(3-iodoprop-1-ynyl)carbamate
SMILESCCCCN(C#CCI)C(=O)ON
InChIInChI=1S/C8H13IN2O2/c1-2-3-6-11(7-4-5-9)8(12)13-10/h2-3,5-6,10H2,1H3
InChIKeyIHQIWORDPPDJPW-UHFFFAOYSA-N
XLogP1.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate?
The IUPAC name of amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate (CID 174808295) is amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate.
What is the SMILES notation for amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate?
The canonical SMILES for amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate is CCCCN(C#CCI)C(=O)ON.
What is the InChIKey of amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate?
The InChIKey is IHQIWORDPPDJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2O2/c1-2-3-6-11(7-4-5-9)8(12)13-10/h2-3,5-6,10H2,1H3.
What are the key properties of amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate?
amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate has a molecular weight of 296.11 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-butyl-N-(3-iodoprop-1-ynyl)carbamate is sourced from PubChem (CID 174808295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).