ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate

C17H25NO3 — CID 106509550

IUPACethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate
SMILESCCOC(=O)C(CN)(CC1CCCCO1)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-20-16(19)17(13-18,14-8-4-3-5-9-14)12-15-10-6-7-11-21-15/h3-5,8-9,15H,2,6-7,10-13,18H2,1H3
InChIKeySZINAUHGKUKVTN-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate

ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate (PubChem CID 106509550) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate
PubChem CID106509550
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate
SMILESCCOC(=O)C(CN)(CC1CCCCO1)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-20-16(19)17(13-18,14-8-4-3-5-9-14)12-15-10-6-7-11-21-15/h3-5,8-9,15H,2,6-7,10-13,18H2,1H3
InChIKeySZINAUHGKUKVTN-UHFFFAOYSA-N
XLogP2.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate
CID 70604658
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate
CID 106489277
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 2-(aminomethyl)-3-methyl-2-(oxolan-2-ylmethyl)butanoate
CID 106488607
1-(oxolan-2-yl)-2-phenylbutan-2-amine
CID 62620723
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
ethyl 2-methyl-2-[[(2S)-oxan-2-yl]methylsulfanyl]propanoate
CID 59268005
ethyl 2-[(2-methoxy-2-phenylpropanoyl)amino]-3-(oxan-2-yl)propanoate
CID 167953805
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate (CID 106509550) is ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate is CCOC(=O)C(CN)(CC1CCCCO1)c1ccccc1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate?
The InChIKey is SZINAUHGKUKVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-20-16(19)17(13-18,14-8-4-3-5-9-14)12-15-10-6-7-11-21-15/h3-5,8-9,15H,2,6-7,10-13,18H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate?
ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate has a molecular weight of 291.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate is sourced from PubChem (CID 106509550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).