2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol

C13H27NO — CID 104583554

IUPAC2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol
SMILESC=CCCC(C)NCC(CC)(CC)CO
InChIInChI=1S/C13H27NO/c1-5-8-9-12(4)14-10-13(6-2,7-3)11-15/h5,12,14-15H,1,6-11H2,2-4H3
InChIKeyIVUGQQSEATYZTA-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.73
Rot. Bonds9

About 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol

2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol (PubChem CID 104583554) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol
PubChem CID104583554
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol
SMILESC=CCCC(C)NCC(CC)(CC)CO
InChIInChI=1S/C13H27NO/c1-5-8-9-12(4)14-10-13(6-2,7-3)11-15/h5,12,14-15H,1,6-11H2,2-4H3
InChIKeyIVUGQQSEATYZTA-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol (CID 104583554) is 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol is C=CCCC(C)NCC(CC)(CC)CO.
What is the InChIKey of 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol?
The InChIKey is IVUGQQSEATYZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-8-9-12(4)14-10-13(6-2,7-3)11-15/h5,12,14-15H,1,6-11H2,2-4H3.
What are the key properties of 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol?
2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(hex-5-en-2-ylamino)methyl]butan-1-ol is sourced from PubChem (CID 104583554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).