3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine

C13H29NO2 — CID 62343207

IUPAC3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)CCOCCOCCCNC(C)C
InChIInChI=1S/C13H29NO2/c1-12(2)6-9-16-11-10-15-8-5-7-14-13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyMHHUPCGVQQMDSV-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.45
Rot. Bonds11

About 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine

3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 62343207) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine
PubChem CID62343207
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Name3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)CCOCCOCCCNC(C)C
InChIInChI=1S/C13H29NO2/c1-12(2)6-9-16-11-10-15-8-5-7-14-13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyMHHUPCGVQQMDSV-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine (CID 62343207) is 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine is CC(C)CCOCCOCCCNC(C)C.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is MHHUPCGVQQMDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2/c1-12(2)6-9-16-11-10-15-8-5-7-14-13(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine?
3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 231.38 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62343207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).