3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine

C14H30N2O2 — CID 168985622

IUPAC3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine
SMILESC=CC(CCCCOCCCN)COCCCN
InChIInChI=1S/C14H30N2O2/c1-2-14(13-18-12-6-9-16)7-3-4-10-17-11-5-8-15/h2,14H,1,3-13,15-16H2
InChIKeyWJQGQPCXZPJXFQ-UHFFFAOYSA-N
MW258.41 g/mol
LogP1.69
Rot. Bonds14

About 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine

3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine (PubChem CID 168985622) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine.

Molecular Properties

Compound Name3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine
PubChem CID168985622
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine
SMILESC=CC(CCCCOCCCN)COCCCN
InChIInChI=1S/C14H30N2O2/c1-2-14(13-18-12-6-9-16)7-3-4-10-17-11-5-8-15/h2,14H,1,3-13,15-16H2
InChIKeyWJQGQPCXZPJXFQ-UHFFFAOYSA-N
XLogP1.69
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-hept-6-enoxy-4-methylpentan-3-amine
CID 87242821
1-Hept-6-enoxy-4-methylpentan-3-amine
CID 123872109

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine?
The IUPAC name of 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine (CID 168985622) is 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine.
What is the SMILES notation for 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine?
The canonical SMILES for 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine is C=CC(CCCCOCCCN)COCCCN.
What is the InChIKey of 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine?
The InChIKey is WJQGQPCXZPJXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-2-14(13-18-12-6-9-16)7-3-4-10-17-11-5-8-15/h2,14H,1,3-13,15-16H2.
What are the key properties of 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine?
3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine has a molecular weight of 258.41 g/mol, XLogP of 1.69, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminopropoxymethyl)hept-6-enoxy]propan-1-amine is sourced from PubChem (CID 168985622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).