1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate

C14H20ClNO2 — CID 82532660

IUPAC1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate
SMILESCCCNCC(C)OC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-3-8-16-10-11(2)18-14(17)9-12-4-6-13(15)7-5-12/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyLMBQAEIOBNBBRH-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.81
Rot. Bonds7

About 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate

1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate (PubChem CID 82532660) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate
PubChem CID82532660
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate
SMILESCCCNCC(C)OC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-3-8-16-10-11(2)18-14(17)9-12-4-6-13(15)7-5-12/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyLMBQAEIOBNBBRH-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate 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

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750311
1-piperidin-1-ium-1-ylpropan-2-yl 2-(4-chlorophenyl)acetate
CID 3888774
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750151
(2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-propylpropanamide
CID 8733082
pentan-2-yl 2-(4-sulfanylphenyl)acetate
CID 107019091
2-(4-chloro-3-ethylphenoxy)-N-propylpropan-1-amine
CID 62485185
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 4024551
1-[5-(propylamino)pentylcarbamoyloxy]ethyl 2-phenylacetate
CID 158999553
2-(3-chlorophenoxy)-N-propylpropan-1-amine
CID 62227786
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate?
The IUPAC name of 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate (CID 82532660) is 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate?
The canonical SMILES for 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate is CCCNCC(C)OC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate?
The InChIKey is LMBQAEIOBNBBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-8-16-10-11(2)18-14(17)9-12-4-6-13(15)7-5-12/h4-7,11,16H,3,8-10H2,1-2H3.
What are the key properties of 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate?
1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate has a molecular weight of 269.77 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 82532660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).