(E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine

C10H20INO — CID 118518961

IUPAC(E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine
SMILESCCCCO/C=C/CCNCCI
InChIInChI=1S/C10H20INO/c1-2-3-9-13-10-5-4-7-12-8-6-11/h5,10,12H,2-4,6-9H2,1H3/b10-5+
InChIKeyOYZKBCXHHOSSAM-BJMVGYQFSA-N
MW297.18 g/mol
LogP2.73
Rot. Bonds9

About (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine

(E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine (PubChem CID 118518961) has the molecular formula C10H20INO and a molecular weight of 297.18 g/mol. Its IUPAC name is (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine
PubChem CID118518961
Molecular FormulaC10H20INO
Molecular Weight297.18 g/mol
Exact Mass297.06
IUPAC Name(E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine
SMILESCCCCO/C=C/CCNCCI
InChIInChI=1S/C10H20INO/c1-2-3-9-13-10-5-4-7-12-8-6-11/h5,10,12H,2-4,6-9H2,1H3/b10-5+
InChIKeyOYZKBCXHHOSSAM-BJMVGYQFSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine?
The IUPAC name of (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine (CID 118518961) is (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine is CCCCO/C=C/CCNCCI.
What is the InChIKey of (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine?
The InChIKey is OYZKBCXHHOSSAM-BJMVGYQFSA-N. The full InChI is InChI=1S/C10H20INO/c1-2-3-9-13-10-5-4-7-12-8-6-11/h5,10,12H,2-4,6-9H2,1H3/b10-5+.
What are the key properties of (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine?
(E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine has a molecular weight of 297.18 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-butoxy-N-(2-iodoethyl)but-3-en-1-amine is sourced from PubChem (CID 118518961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).