N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine

C12H23NO — CID 138465335

IUPACN-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine
SMILESC=CCC(CC=C)OCCNCCC
InChIInChI=1S/C12H23NO/c1-4-7-12(8-5-2)14-11-10-13-9-6-3/h4-5,12-13H,1-2,6-11H2,3H3
InChIKeyIIRFYQGEANWDAN-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.52
Rot. Bonds10

About N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine

N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine (PubChem CID 138465335) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine
PubChem CID138465335
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine
SMILESC=CCC(CC=C)OCCNCCC
InChIInChI=1S/C12H23NO/c1-4-7-12(8-5-2)14-11-10-13-9-6-3/h4-5,12-13H,1-2,6-11H2,3H3
InChIKeyIIRFYQGEANWDAN-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.52
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 N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine?
The IUPAC name of N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine (CID 138465335) is N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine.
What is the SMILES notation for N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine?
The canonical SMILES for N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine is C=CCC(CC=C)OCCNCCC.
What is the InChIKey of N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine?
The InChIKey is IIRFYQGEANWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-7-12(8-5-2)14-11-10-13-9-6-3/h4-5,12-13H,1-2,6-11H2,3H3.
What are the key properties of N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine?
N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hepta-1,6-dien-4-yloxyethyl)propan-1-amine is sourced from PubChem (CID 138465335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).