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

C12H17NO2 — CID 57381776

IUPAC1-(4-amino-3-butoxyphenyl)ethanone
SMILESCCCCOc1cc(C(C)=O)ccc1N
InChIInChI=1S/C12H17NO2/c1-3-4-7-15-12-8-10(9(2)14)5-6-11(12)13/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyRFJCQUDURBQQNS-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.65
Rot. Bonds5

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

1-(4-amino-3-butoxyphenyl)ethanone (PubChem CID 57381776) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(4-amino-3-butoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-butoxyphenyl)ethanone
PubChem CID57381776
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(4-amino-3-butoxyphenyl)ethanone
SMILESCCCCOc1cc(C(C)=O)ccc1N
InChIInChI=1S/C12H17NO2/c1-3-4-7-15-12-8-10(9(2)14)5-6-11(12)13/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyRFJCQUDURBQQNS-UHFFFAOYSA-N
XLogP2.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.65
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'}

Analyze 1-(4-amino-3-butoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-butoxyphenyl)ethanone?
The IUPAC name of 1-(4-amino-3-butoxyphenyl)ethanone (CID 57381776) is 1-(4-amino-3-butoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-butoxyphenyl)ethanone?
The canonical SMILES for 1-(4-amino-3-butoxyphenyl)ethanone is CCCCOc1cc(C(C)=O)ccc1N.
What is the InChIKey of 1-(4-amino-3-butoxyphenyl)ethanone?
The InChIKey is RFJCQUDURBQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-7-15-12-8-10(9(2)14)5-6-11(12)13/h5-6,8H,3-4,7,13H2,1-2H3.
What are the key properties of 1-(4-amino-3-butoxyphenyl)ethanone?
1-(4-amino-3-butoxyphenyl)ethanone has a molecular weight of 207.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-butoxyphenyl)ethanone is sourced from PubChem (CID 57381776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).