ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate

C24H34N2O3 — CID 174495941

IUPACethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(CC)(CC)c2ccc(O)c(CN)c2)cc1CN
InChIInChI=1S/C24H34N2O3/c1-4-24(5-2,21-10-11-22(27)19(14-21)16-26)20-9-7-17(18(13-20)15-25)8-12-23(28)29-6-3/h7,9-11,13-14,27H,4-6,8,12,15-16,25-26H2,1-3H3
InChIKeyFLZFYNZAQBZJJR-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.91
Rot. Bonds10

About ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate

ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate (PubChem CID 174495941) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate
PubChem CID174495941
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nameethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(CC)(CC)c2ccc(O)c(CN)c2)cc1CN
InChIInChI=1S/C24H34N2O3/c1-4-24(5-2,21-10-11-22(27)19(14-21)16-26)20-9-7-17(18(13-20)15-25)8-12-23(28)29-6-3/h7,9-11,13-14,27H,4-6,8,12,15-16,25-26H2,1-3H3
InChIKeyFLZFYNZAQBZJJR-UHFFFAOYSA-N
XLogP3.91
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate 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 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate
CID 174546939
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 3-(4-hydroxy-2,5-dimethylphenyl)propanoate
CID 58566683
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate (CID 174495941) is ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(C(CC)(CC)c2ccc(O)c(CN)c2)cc1CN.
What is the InChIKey of ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate?
The InChIKey is FLZFYNZAQBZJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-4-24(5-2,21-10-11-22(27)19(14-21)16-26)20-9-7-17(18(13-20)15-25)8-12-23(28)29-6-3/h7,9-11,13-14,27H,4-6,8,12,15-16,25-26H2,1-3H3.
What are the key properties of ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate?
ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate has a molecular weight of 398.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate is sourced from PubChem (CID 174495941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).