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

C16H25NO3 — CID 82351628

IUPACmethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
SMILESCOC(=O)CC(Cc1cc(C)ccc1C)NCCCO
InChIInChI=1S/C16H25NO3/c1-12-5-6-13(2)14(9-12)10-15(11-16(19)20-3)17-7-4-8-18/h5-6,9,15,17-18H,4,7-8,10-11H2,1-3H3
InChIKeyBJZGHIQHCXTNBE-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.75
Rot. Bonds8

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

methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate (PubChem CID 82351628) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
PubChem CID82351628
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
SMILESCOC(=O)CC(Cc1cc(C)ccc1C)NCCCO
InChIInChI=1S/C16H25NO3/c1-12-5-6-13(2)14(9-12)10-15(11-16(19)20-3)17-7-4-8-18/h5-6,9,15,17-18H,4,7-8,10-11H2,1-3H3
InChIKeyBJZGHIQHCXTNBE-UHFFFAOYSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate 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

ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351927
methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate
CID 82351345
methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
CID 82351636
4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82351058
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
3-(2-hydroxyethylamino)-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
CID 82351155
1-(2,5-dimethylphenyl)-N-ethyl-5-methoxypentan-2-amine
CID 65092524
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
The IUPAC name of methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate (CID 82351628) is methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate is COC(=O)CC(Cc1cc(C)ccc1C)NCCCO.
What is the InChIKey of methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
The InChIKey is BJZGHIQHCXTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-5-6-13(2)14(9-12)10-15(11-16(19)20-3)17-7-4-8-18/h5-6,9,15,17-18H,4,7-8,10-11H2,1-3H3.
What are the key properties of methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate?
methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate has a molecular weight of 279.38 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate is sourced from PubChem (CID 82351628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).