3-(2-butylhexoxy)propan-1-amine

C13H29NO — CID 11979406

IUPAC3-(2-butylhexoxy)propan-1-amine
SMILESCCCCC(CCCC)COCCCN
InChIInChI=1S/C13H29NO/c1-3-5-8-13(9-6-4-2)12-15-11-7-10-14/h13H,3-12,14H2,1-2H3
InChIKeyZEKDQBOSLVPZNN-UHFFFAOYSA-N
MW215.38 g/mol
LogP3.35
Rot. Bonds11

About 3-(2-butylhexoxy)propan-1-amine

3-(2-butylhexoxy)propan-1-amine (PubChem CID 11979406) has the molecular formula C13H29NO and a molecular weight of 215.38 g/mol. Its IUPAC name is 3-(2-butylhexoxy)propan-1-amine.

Molecular Properties

Compound Name3-(2-butylhexoxy)propan-1-amine
PubChem CID11979406
Molecular FormulaC13H29NO
Molecular Weight215.38 g/mol
Exact Mass215.22
IUPAC Name3-(2-butylhexoxy)propan-1-amine
SMILESCCCCC(CCCC)COCCCN
InChIInChI=1S/C13H29NO/c1-3-5-8-13(9-6-4-2)12-15-11-7-10-14/h13H,3-12,14H2,1-2H3
InChIKeyZEKDQBOSLVPZNN-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butylhexoxy)propan-1-amine?
The IUPAC name of 3-(2-butylhexoxy)propan-1-amine (CID 11979406) is 3-(2-butylhexoxy)propan-1-amine.
What is the SMILES notation for 3-(2-butylhexoxy)propan-1-amine?
The canonical SMILES for 3-(2-butylhexoxy)propan-1-amine is CCCCC(CCCC)COCCCN.
What is the InChIKey of 3-(2-butylhexoxy)propan-1-amine?
The InChIKey is ZEKDQBOSLVPZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO/c1-3-5-8-13(9-6-4-2)12-15-11-7-10-14/h13H,3-12,14H2,1-2H3.
What are the key properties of 3-(2-butylhexoxy)propan-1-amine?
3-(2-butylhexoxy)propan-1-amine has a molecular weight of 215.38 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylhexoxy)propan-1-amine is sourced from PubChem (CID 11979406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).