4-(2-phenylethoxy)butan-1-amine

C12H19NO — CID 28996391

IUPAC4-(2-phenylethoxy)butan-1-amine
SMILESNCCCCOCCc1ccccc1
InChIInChI=1S/C12H19NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11,13H2
InChIKeyVQYYBGSIIGMPPJ-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.98
Rot. Bonds7

About 4-(2-phenylethoxy)butan-1-amine

4-(2-phenylethoxy)butan-1-amine (PubChem CID 28996391) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-(2-phenylethoxy)butan-1-amine.

Molecular Properties

Compound Name4-(2-phenylethoxy)butan-1-amine
PubChem CID28996391
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-(2-phenylethoxy)butan-1-amine
SMILESNCCCCOCCc1ccccc1
InChIInChI=1S/C12H19NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11,13H2
InChIKeyVQYYBGSIIGMPPJ-UHFFFAOYSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.98
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-(2-phenylethoxy)butan-1-amine?
The IUPAC name of 4-(2-phenylethoxy)butan-1-amine (CID 28996391) is 4-(2-phenylethoxy)butan-1-amine.
What is the SMILES notation for 4-(2-phenylethoxy)butan-1-amine?
The canonical SMILES for 4-(2-phenylethoxy)butan-1-amine is NCCCCOCCc1ccccc1.
What is the InChIKey of 4-(2-phenylethoxy)butan-1-amine?
The InChIKey is VQYYBGSIIGMPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11,13H2.
What are the key properties of 4-(2-phenylethoxy)butan-1-amine?
4-(2-phenylethoxy)butan-1-amine has a molecular weight of 193.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)butan-1-amine is sourced from PubChem (CID 28996391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).