5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine

C13H27NO — CID 114470856

IUPAC5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine
SMILESC=C(C)CCOCCCCCNCCC
InChIInChI=1S/C13H27NO/c1-4-9-14-10-6-5-7-11-15-12-8-13(2)3/h14H,2,4-12H2,1,3H3
InChIKeyCOMZZRFHIXAISN-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.14
Rot. Bonds11

About 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine

5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine (PubChem CID 114470856) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine.

Molecular Properties

Compound Name5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine
PubChem CID114470856
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine
SMILESC=C(C)CCOCCCCCNCCC
InChIInChI=1S/C13H27NO/c1-4-9-14-10-6-5-7-11-15-12-8-13(2)3/h14H,2,4-12H2,1,3H3
InChIKeyCOMZZRFHIXAISN-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine?
The IUPAC name of 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine (CID 114470856) is 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine.
What is the SMILES notation for 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine?
The canonical SMILES for 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine is C=C(C)CCOCCCCCNCCC.
What is the InChIKey of 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine?
The InChIKey is COMZZRFHIXAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-9-14-10-6-5-7-11-15-12-8-13(2)3/h14H,2,4-12H2,1,3H3.
What are the key properties of 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine?
5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-3-enoxy)-N-propylpentan-1-amine is sourced from PubChem (CID 114470856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).