[4-(aminomethyl)phenyl]methyl 2-methylpropanoate

C12H17NO2 — CID 166101467

IUPAC[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(CN)cc1
InChIInChI=1S/C12H17NO2/c1-9(2)12(14)15-8-11-5-3-10(7-13)4-6-11/h3-6,9H,7-8,13H2,1-2H3
InChIKeyGODMDSQDWHKKAR-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.84
Rot. Bonds4

About [4-(aminomethyl)phenyl]methyl 2-methylpropanoate

[4-(aminomethyl)phenyl]methyl 2-methylpropanoate (PubChem CID 166101467) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
PubChem CID166101467
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(CN)cc1
InChIInChI=1S/C12H17NO2/c1-9(2)12(14)15-8-11-5-3-10(7-13)4-6-11/h3-6,9H,7-8,13H2,1-2H3
InChIKeyGODMDSQDWHKKAR-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(aminomethyl)phenyl]methyl 2-methylpropanoate 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

[4-(aminomethyl)phenyl]methyl 2-methylpropanoate;propanamide
CID 176717453
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen
CID 144997523
[4-[1-(2-methylpropoxy)ethoxy]phenyl]methyl 2-methylpropanoate
CID 157135527
[4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate
CID 67991281
(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate
CID 154665723
[4-(fluoromethyl)phenyl]methyl (2S)-2-aminopropanoate
CID 174846424
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-(aminomethyl)phenyl]methyl 2-methylpropanoate (CID 166101467) is [4-(aminomethyl)phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-(aminomethyl)phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-(aminomethyl)phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(CN)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]methyl 2-methylpropanoate?
The InChIKey is GODMDSQDWHKKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)12(14)15-8-11-5-3-10(7-13)4-6-11/h3-6,9H,7-8,13H2,1-2H3.
What are the key properties of [4-(aminomethyl)phenyl]methyl 2-methylpropanoate?
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate has a molecular weight of 207.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 166101467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).