ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate

C14H21NO3 — CID 175319480

IUPACethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(CN)c(CO)c1
InChIInChI=1S/C14H21NO3/c1-4-18-13(17)14(2,3)12-6-5-10(8-15)11(7-12)9-16/h5-7,16H,4,8-9,15H2,1-3H3
InChIKeyNRRKPJUZWDNMDP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate

ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate (PubChem CID 175319480) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate
PubChem CID175319480
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(CN)c(CO)c1
InChIInChI=1S/C14H21NO3/c1-4-18-13(17)14(2,3)12-6-5-10(8-15)11(7-12)9-16/h5-7,16H,4,8-9,15H2,1-3H3
InChIKeyNRRKPJUZWDNMDP-UHFFFAOYSA-N
XLogP1.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-amino-3-hydroxyphenyl)-2-methylpropanoate
CID 171524630
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730
ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
CID 87118214
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoate
CID 105426760
amino 2-(4-ethyl-3-iodophenyl)-2-methylpropanoate
CID 118670109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate (CID 175319480) is ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(CN)c(CO)c1.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate?
The InChIKey is NRRKPJUZWDNMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-18-13(17)14(2,3)12-6-5-10(8-15)11(7-12)9-16/h5-7,16H,4,8-9,15H2,1-3H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate?
ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate has a molecular weight of 251.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 175319480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).