methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate

C14H21NO2 — CID 66096815

IUPACmethyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate
SMILESCOC(=O)CC(CN)(c1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-11(2)14(10-15,9-13(16)17-3)12-7-5-4-6-8-12/h4-8,11H,9-10,15H2,1-3H3
InChIKeyMTLGULYDSKFQBG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.10
Rot. Bonds5

About methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate

methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate (PubChem CID 66096815) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate
PubChem CID66096815
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate
SMILESCOC(=O)CC(CN)(c1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-11(2)14(10-15,9-13(16)17-3)12-7-5-4-6-8-12/h4-8,11H,9-10,15H2,1-3H3
InChIKeyMTLGULYDSKFQBG-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-phenyl-3-propylhexanoate
CID 66097736
methyl 4-amino-3-methyl-3-(4-phenylphenyl)butanoate
CID 66096402
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
methyl 4-amino-3-methyl-3-pyridin-3-ylbutanoate
CID 66098092
methyl 2-(tritylamino)acetate
CID 637611
2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid
CID 22289249
3-(aminomethyl)-4-(3-methoxyphenyl)-3-phenylbutan-2-ol
CID 66432579

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate?
The IUPAC name of methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate (CID 66096815) is methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate?
The canonical SMILES for methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate is COC(=O)CC(CN)(c1ccccc1)C(C)C.
What is the InChIKey of methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate?
The InChIKey is MTLGULYDSKFQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)14(10-15,9-13(16)17-3)12-7-5-4-6-8-12/h4-8,11H,9-10,15H2,1-3H3.
What are the key properties of methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate?
methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate is sourced from PubChem (CID 66096815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).