1-(2-amino-5-propoxyphenyl)butan-1-one

C13H19NO2 — CID 112541199

IUPAC1-(2-amino-5-propoxyphenyl)butan-1-one
SMILESCCCOc1ccc(N)c(C(=O)CCC)c1
InChIInChI=1S/C13H19NO2/c1-3-5-13(15)11-9-10(16-8-4-2)6-7-12(11)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyGDNOWCXOPPGFSZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.04
Rot. Bonds6

About 1-(2-amino-5-propoxyphenyl)butan-1-one

1-(2-amino-5-propoxyphenyl)butan-1-one (PubChem CID 112541199) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(2-amino-5-propoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2-amino-5-propoxyphenyl)butan-1-one
PubChem CID112541199
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(2-amino-5-propoxyphenyl)butan-1-one
SMILESCCCOc1ccc(N)c(C(=O)CCC)c1
InChIInChI=1S/C13H19NO2/c1-3-5-13(15)11-9-10(16-8-4-2)6-7-12(11)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyGDNOWCXOPPGFSZ-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': 'aniline', 'substructure': 'N/A'}

Analyze 1-(2-amino-5-propoxyphenyl)butan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893
2-amino-5-propoxybenzoic acid
CID 12719187
1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
2-amino-5-heptoxybenzoic acid
CID 54888058
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-(2-butoxyethoxy)benzamide
CID 61307409
2-amino-5-(2-ethoxyethoxy)benzamide
CID 61306678
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223
propyl 2-amino-5-methoxybenzoate
CID 60837149
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-propoxyphenyl)butan-1-one?
The IUPAC name of 1-(2-amino-5-propoxyphenyl)butan-1-one (CID 112541199) is 1-(2-amino-5-propoxyphenyl)butan-1-one.
What is the SMILES notation for 1-(2-amino-5-propoxyphenyl)butan-1-one?
The canonical SMILES for 1-(2-amino-5-propoxyphenyl)butan-1-one is CCCOc1ccc(N)c(C(=O)CCC)c1.
What is the InChIKey of 1-(2-amino-5-propoxyphenyl)butan-1-one?
The InChIKey is GDNOWCXOPPGFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-13(15)11-9-10(16-8-4-2)6-7-12(11)14/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 1-(2-amino-5-propoxyphenyl)butan-1-one?
1-(2-amino-5-propoxyphenyl)butan-1-one 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-(2-amino-5-propoxyphenyl)butan-1-one is sourced from PubChem (CID 112541199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).