4-[4-(oxolan-3-yl)phenyl]butan-1-amine

C14H21NO — CID 117313253

IUPAC4-[4-(oxolan-3-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(C2CCOC2)cc1
InChIInChI=1S/C14H21NO/c15-9-2-1-3-12-4-6-13(7-5-12)14-8-10-16-11-14/h4-7,14H,1-3,8-11,15H2
InChIKeyKECBIBMKWHLFKH-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.47
Rot. Bonds5

About 4-[4-(oxolan-3-yl)phenyl]butan-1-amine

4-[4-(oxolan-3-yl)phenyl]butan-1-amine (PubChem CID 117313253) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[4-(oxolan-3-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(oxolan-3-yl)phenyl]butan-1-amine
PubChem CID117313253
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-[4-(oxolan-3-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(C2CCOC2)cc1
InChIInChI=1S/C14H21NO/c15-9-2-1-3-12-4-6-13(7-5-12)14-8-10-16-11-14/h4-7,14H,1-3,8-11,15H2
InChIKeyKECBIBMKWHLFKH-UHFFFAOYSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.47
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 4-[4-(oxolan-3-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[4-(oxolan-3-yl)phenyl]butan-1-amine (CID 117313253) is 4-[4-(oxolan-3-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[4-(oxolan-3-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[4-(oxolan-3-yl)phenyl]butan-1-amine is NCCCCc1ccc(C2CCOC2)cc1.
What is the InChIKey of 4-[4-(oxolan-3-yl)phenyl]butan-1-amine?
The InChIKey is KECBIBMKWHLFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c15-9-2-1-3-12-4-6-13(7-5-12)14-8-10-16-11-14/h4-7,14H,1-3,8-11,15H2.
What are the key properties of 4-[4-(oxolan-3-yl)phenyl]butan-1-amine?
4-[4-(oxolan-3-yl)phenyl]butan-1-amine has a molecular weight of 219.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolan-3-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117313253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).