ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate

C16H25NO3 — CID 18625895

IUPACethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(OCCN)cc1)C(=O)OCC
InChIInChI=1S/C16H25NO3/c1-3-5-14(16(18)19-4-2)12-13-6-8-15(9-7-13)20-11-10-17/h6-9,14H,3-5,10-12,17H2,1-2H3
InChIKeyCCZWFAGCWUIDPL-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.55
Rot. Bonds9

About ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate

ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate (PubChem CID 18625895) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
PubChem CID18625895
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(OCCN)cc1)C(=O)OCC
InChIInChI=1S/C16H25NO3/c1-3-5-14(16(18)19-4-2)12-13-6-8-15(9-7-13)20-11-10-17/h6-9,14H,3-5,10-12,17H2,1-2H3
InChIKeyCCZWFAGCWUIDPL-UHFFFAOYSA-N
XLogP2.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpropyl)phenoxy]ethanamine
CID 96670599
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
(2S)-2-(aminomethyl)-3-(4-ethoxyphenyl)propanamide
CID 29061664
2-(aminomethyl)-N-propan-2-yl-3-(4-propoxyphenyl)propanamide
CID 62497613
ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
CID 18625857
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid
CID 143613323
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate?
The IUPAC name of ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate (CID 18625895) is ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate is CCCC(Cc1ccc(OCCN)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate?
The InChIKey is CCZWFAGCWUIDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-5-14(16(18)19-4-2)12-13-6-8-15(9-7-13)20-11-10-17/h6-9,14H,3-5,10-12,17H2,1-2H3.
What are the key properties of ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate?
ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate has a molecular weight of 279.38 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate is sourced from PubChem (CID 18625895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).