ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate

C17H27NO3 — CID 82351927

IUPACethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
SMILESCCOC(=O)CC(Cc1cc(C)ccc1C)NCCCO
InChIInChI=1S/C17H27NO3/c1-4-21-17(20)12-16(18-8-5-9-19)11-15-10-13(2)6-7-14(15)3/h6-7,10,16,18-19H,4-5,8-9,11-12H2,1-3H3
InChIKeyFHJQMAOVPPOIGI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.14
Rot. Bonds9

About ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate

ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate (PubChem CID 82351927) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
PubChem CID82351927
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
SMILESCCOC(=O)CC(Cc1cc(C)ccc1C)NCCCO
InChIInChI=1S/C17H27NO3/c1-4-21-17(20)12-16(18-8-5-9-19)11-15-10-13(2)6-7-14(15)3/h6-7,10,16,18-19H,4-5,8-9,11-12H2,1-3H3
InChIKeyFHJQMAOVPPOIGI-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351628
ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
CID 82351908
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82351058
methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate
CID 82351345
ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
CID 82351859
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703
methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
CID 82351636
ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
CID 54960586
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
ethyl 3-(2,5-dimethylphenyl)-3-(ethylamino)propanoate
CID 65233713

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate (CID 82351927) is ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate is CCOC(=O)CC(Cc1cc(C)ccc1C)NCCCO.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
The InChIKey is FHJQMAOVPPOIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-21-17(20)12-16(18-8-5-9-19)11-15-10-13(2)6-7-14(15)3/h6-7,10,16,18-19H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate has a molecular weight of 293.41 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate is sourced from PubChem (CID 82351927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).