2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol

C11H22ClNO — CID 77051466

IUPAC2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol
SMILESCCC(CC)N(CC=CCCl)CCO
InChIInChI=1S/C11H22ClNO/c1-3-11(4-2)13(9-10-14)8-6-5-7-12/h5-6,11,14H,3-4,7-10H2,1-2H3
InChIKeyUWBKNIPAQDQLMN-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.26
Rot. Bonds8

About 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol

2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol (PubChem CID 77051466) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol
PubChem CID77051466
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol
SMILESCCC(CC)N(CC=CCCl)CCO
InChIInChI=1S/C11H22ClNO/c1-3-11(4-2)13(9-10-14)8-6-5-7-12/h5-6,11,14H,3-4,7-10H2,1-2H3
InChIKeyUWBKNIPAQDQLMN-UHFFFAOYSA-N
XLogP2.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol?
The IUPAC name of 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol (CID 77051466) is 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol.
What is the SMILES notation for 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol?
The canonical SMILES for 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol is CCC(CC)N(CC=CCCl)CCO.
What is the InChIKey of 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol?
The InChIKey is UWBKNIPAQDQLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-3-11(4-2)13(9-10-14)8-6-5-7-12/h5-6,11,14H,3-4,7-10H2,1-2H3.
What are the key properties of 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol?
2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol has a molecular weight of 219.76 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chlorobut-2-enyl(pentan-3-yl)amino]ethanol is sourced from PubChem (CID 77051466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).