methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate

C14H21NO3 — CID 69006684

IUPACmethyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
SMILESCOC(=O)C(Cc1cccc(CN)c1)OC(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)18-13(14(16)17-3)8-11-5-4-6-12(7-11)9-15/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyRAGCBEDXHXGTLL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.65
Rot. Bonds6

About methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate

methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate (PubChem CID 69006684) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
PubChem CID69006684
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
SMILESCOC(=O)C(Cc1cccc(CN)c1)OC(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)18-13(14(16)17-3)8-11-5-4-6-12(7-11)9-15/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyRAGCBEDXHXGTLL-UHFFFAOYSA-N
XLogP1.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate 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

methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
CID 141068756
(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
CID 169024929
ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22493983
methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate
CID 142193288
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one
CID 70369927
ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
CID 142193257
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate
CID 176961822

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate?
The IUPAC name of methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate (CID 69006684) is methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate.
What is the SMILES notation for methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate?
The canonical SMILES for methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate is COC(=O)C(Cc1cccc(CN)c1)OC(C)C.
What is the InChIKey of methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate?
The InChIKey is RAGCBEDXHXGTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)18-13(14(16)17-3)8-11-5-4-6-12(7-11)9-15/h4-7,10,13H,8-9,15H2,1-3H3.
What are the key properties of methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate?
methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate has a molecular weight of 251.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate is sourced from PubChem (CID 69006684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).