methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate

C16H25NO4 — CID 162757829

IUPACmethyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
SMILESCOC(=O)C(O)CCCc1ccc(OCCCCN)cc1
InChIInChI=1S/C16H25NO4/c1-20-16(19)15(18)6-4-5-13-7-9-14(10-8-13)21-12-3-2-11-17/h7-10,15,18H,2-6,11-12,17H2,1H3
InChIKeyJWTJZBWNWHNCOL-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.66
Rot. Bonds10

About methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate

methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate (PubChem CID 162757829) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
PubChem CID162757829
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
SMILESCOC(=O)C(O)CCCc1ccc(OCCCCN)cc1
InChIInChI=1S/C16H25NO4/c1-20-16(19)15(18)6-4-5-13-7-9-14(10-8-13)21-12-3-2-11-17/h7-10,15,18H,2-6,11-12,17H2,1H3
InChIKeyJWTJZBWNWHNCOL-UHFFFAOYSA-N
XLogP1.66
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoate
CID 165125468
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
CID 176573985
4-[4-(4-aminobutyl)phenoxy]-2-(carboxymethylamino)butanoic acid
CID 66839987
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoic acid
CID 174172216
1-[4-(4-aminobutyl)phenoxy]propan-2-one
CID 59750591
2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
5-[4-(2-aminoethyl)phenoxy]pentanamide
CID 114281504
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate?
The IUPAC name of methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate (CID 162757829) is methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate.
What is the SMILES notation for methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate?
The canonical SMILES for methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate is COC(=O)C(O)CCCc1ccc(OCCCCN)cc1.
What is the InChIKey of methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate?
The InChIKey is JWTJZBWNWHNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-20-16(19)15(18)6-4-5-13-7-9-14(10-8-13)21-12-3-2-11-17/h7-10,15,18H,2-6,11-12,17H2,1H3.
What are the key properties of methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate?
methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate has a molecular weight of 295.38 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate is sourced from PubChem (CID 162757829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).