(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate

C14H21NO3 — CID 65217996

IUPAC(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
SMILESCOc1ccc(COC(=O)C(CN)C(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)13(8-15)14(16)18-9-11-4-6-12(17-3)7-5-11/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyFQESWDFVSXGXQI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.97
Rot. Bonds6

About (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate

(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate (PubChem CID 65217996) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
PubChem CID65217996
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
SMILESCOc1ccc(COC(=O)C(CN)C(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)13(8-15)14(16)18-9-11-4-6-12(17-3)7-5-11/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyFQESWDFVSXGXQI-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
N-[(2R)-1-aminopropan-2-yl]-2-(4-methoxyphenyl)acetamide
CID 104872813
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate (CID 65217996) is (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate is COc1ccc(COC(=O)C(CN)C(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate?
The InChIKey is FQESWDFVSXGXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)13(8-15)14(16)18-9-11-4-6-12(17-3)7-5-11/h4-7,10,13H,8-9,15H2,1-3H3.
What are the key properties of (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate?
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate is sourced from PubChem (CID 65217996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).