1-(4-amino-3-pentoxyphenyl)ethanone

C13H19NO2 — CID 57381777

IUPAC1-(4-amino-3-pentoxyphenyl)ethanone
SMILESCCCCCOc1cc(C(C)=O)ccc1N
InChIInChI=1S/C13H19NO2/c1-3-4-5-8-16-13-9-11(10(2)15)6-7-12(13)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyBCZRTKDYVGEUDD-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.04
Rot. Bonds6

About 1-(4-amino-3-pentoxyphenyl)ethanone

1-(4-amino-3-pentoxyphenyl)ethanone (PubChem CID 57381777) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(4-amino-3-pentoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-pentoxyphenyl)ethanone
PubChem CID57381777
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(4-amino-3-pentoxyphenyl)ethanone
SMILESCCCCCOc1cc(C(C)=O)ccc1N
InChIInChI=1S/C13H19NO2/c1-3-4-5-8-16-13-9-11(10(2)15)6-7-12(13)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyBCZRTKDYVGEUDD-UHFFFAOYSA-N
XLogP3.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pentoxyphenyl)ethanone?
The IUPAC name of 1-(4-amino-3-pentoxyphenyl)ethanone (CID 57381777) is 1-(4-amino-3-pentoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-pentoxyphenyl)ethanone?
The canonical SMILES for 1-(4-amino-3-pentoxyphenyl)ethanone is CCCCCOc1cc(C(C)=O)ccc1N.
What is the InChIKey of 1-(4-amino-3-pentoxyphenyl)ethanone?
The InChIKey is BCZRTKDYVGEUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-5-8-16-13-9-11(10(2)15)6-7-12(13)14/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 1-(4-amino-3-pentoxyphenyl)ethanone?
1-(4-amino-3-pentoxyphenyl)ethanone has a molecular weight of 221.30 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pentoxyphenyl)ethanone is sourced from PubChem (CID 57381777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).