4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate

C12H25NO2 — CID 65220441

IUPAC4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate
SMILESCC(C)CC(C)OC(=O)C(CN)C(C)C
InChIInChI=1S/C12H25NO2/c1-8(2)6-10(5)15-12(14)11(7-13)9(3)4/h8-11H,6-7,13H2,1-5H3
InChIKeySQRJOZQPCMNXQZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.20
Rot. Bonds6

About 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate

4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate (PubChem CID 65220441) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate
PubChem CID65220441
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate
SMILESCC(C)CC(C)OC(=O)C(CN)C(C)C
InChIInChI=1S/C12H25NO2/c1-8(2)6-10(5)15-12(14)11(7-13)9(3)4/h8-11H,6-7,13H2,1-5H3
InChIKeySQRJOZQPCMNXQZ-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

octan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65217585
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
4-methylpentan-2-yloxymethanethioic S-acid
CID 56984690
[(2R)-1-aminopropan-2-yl] 2-methylpropanoate
CID 87536097
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
4-methylpentan-2-yl 2,4,4-trimethylpentanoate
CID 123586780
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
CID 16751426
3-(aminomethyl)-1-methoxy-4-methylpentan-2-one
CID 116573883
4-methylpentan-2-yl 2-piperazin-1-ylpropanoate
CID 62310668
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
1-aminopropan-2-yl (2S)-2-aminopropanoate;hydrobromide
CID 88792060

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate?
The IUPAC name of 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate (CID 65220441) is 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate?
The canonical SMILES for 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate is CC(C)CC(C)OC(=O)C(CN)C(C)C.
What is the InChIKey of 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate?
The InChIKey is SQRJOZQPCMNXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-8(2)6-10(5)15-12(14)11(7-13)9(3)4/h8-11H,6-7,13H2,1-5H3.
What are the key properties of 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate?
4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate has a molecular weight of 215.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate is sourced from PubChem (CID 65220441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).