N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen

C11H25NO — CID 167520801

IUPACN-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen
SMILESC=C(NCCCCOCC)C(C)C.[H][H]
InChIInChI=1S/C11H23NO.H2/c1-5-13-9-7-6-8-12-11(4)10(2)3;/h10,12H,4-9H2,1-3H3;1H
InChIKeyNJJBEIFZAUFORM-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.81
Rot. Bonds8

About N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen

N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen (PubChem CID 167520801) has the molecular formula C11H25NO and a molecular weight of 187.33 g/mol. Its IUPAC name is N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen
PubChem CID167520801
Molecular FormulaC11H25NO
Molecular Weight187.33 g/mol
Exact Mass187.19
IUPAC NameN-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen
SMILESC=C(NCCCCOCC)C(C)C.[H][H]
InChIInChI=1S/C11H23NO.H2/c1-5-13-9-7-6-8-12-11(4)10(2)3;/h10,12H,4-9H2,1-3H3;1H
InChIKeyNJJBEIFZAUFORM-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen?
The IUPAC name of N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen (CID 167520801) is N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen.
What is the SMILES notation for N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen?
The canonical SMILES for N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen is C=C(NCCCCOCC)C(C)C.[H][H].
What is the InChIKey of N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen?
The InChIKey is NJJBEIFZAUFORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO.H2/c1-5-13-9-7-6-8-12-11(4)10(2)3;/h10,12H,4-9H2,1-3H3;1H.
What are the key properties of N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen?
N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen has a molecular weight of 187.33 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxybutyl)-3-methylbut-1-en-2-amine;molecular hydrogen is sourced from PubChem (CID 167520801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).