4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine

C14H32N2O2 — CID 88566862

IUPAC4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
SMILESCC(C)(CCCN)OCCC(C)(C)OCCCN
InChIInChI=1S/C14H32N2O2/c1-13(2,7-5-9-15)18-12-8-14(3,4)17-11-6-10-16/h5-12,15-16H2,1-4H3
InChIKeyPXPQQBYRMLSBJU-UHFFFAOYSA-N
MW260.42 g/mol
LogP2.05
Rot. Bonds11

About 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine

4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine (PubChem CID 88566862) has the molecular formula C14H32N2O2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine.

Molecular Properties

Compound Name4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
PubChem CID88566862
Molecular FormulaC14H32N2O2
Molecular Weight260.42 g/mol
Exact Mass260.25
IUPAC Name4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
SMILESCC(C)(CCCN)OCCC(C)(C)OCCCN
InChIInChI=1S/C14H32N2O2/c1-13(2,7-5-9-15)18-12-8-14(3,4)17-11-6-10-16/h5-12,15-16H2,1-4H3
InChIKeyPXPQQBYRMLSBJU-UHFFFAOYSA-N
XLogP2.05
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine?
The IUPAC name of 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine (CID 88566862) is 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine.
What is the SMILES notation for 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine?
The canonical SMILES for 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine is CC(C)(CCCN)OCCC(C)(C)OCCCN.
What is the InChIKey of 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine?
The InChIKey is PXPQQBYRMLSBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O2/c1-13(2,7-5-9-15)18-12-8-14(3,4)17-11-6-10-16/h5-12,15-16H2,1-4H3.
What are the key properties of 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine?
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine has a molecular weight of 260.42 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine is sourced from PubChem (CID 88566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).