methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate

C12H25NO3 — CID 103284997

IUPACmethyl 2-(methylamino)-4-(2-methylpentoxy)butanoate
SMILESCCCC(C)COCCC(NC)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-5-6-10(2)9-16-8-7-11(13-3)12(14)15-4/h10-11,13H,5-9H2,1-4H3
InChIKeyKPBBMFYRHYGAPK-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.59
Rot. Bonds9

About methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate

methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate (PubChem CID 103284997) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(2-methylpentoxy)butanoate
PubChem CID103284997
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 2-(methylamino)-4-(2-methylpentoxy)butanoate
SMILESCCCC(C)COCCC(NC)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-5-6-10(2)9-16-8-7-11(13-3)12(14)15-4/h10-11,13H,5-9H2,1-4H3
InChIKeyKPBBMFYRHYGAPK-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-3-(2-methylpentoxy)propanamide
CID 103284904
2-amino-4-(2-methylpentoxy)butanoic acid
CID 103284909
2-(methylamino)-4-(2-methylpropoxy)butanamide
CID 63039671
methyl 2-(methylamino)-4-[methyl(pentan-2-yl)amino]butanoate
CID 63055628
methyl 2,6,10-trimethyltridecanoate
CID 560276
methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate
CID 106666689
2-(2-methylpentoxy)ethanamine
CID 62343431
2-(methylamino)-4-(2-methylpentoxy)butanenitrile
CID 103284829
2-methyl-2-(methylamino)-5-(2-methylpentoxy)pentanamide
CID 103284845
methyl 2,4,8-trimethylundecanoate
CID 560442
ethyl 2-methyl-4-(2-methylpentoxy)-2-(propan-2-ylamino)butanoate
CID 103284924
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate?
The IUPAC name of methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate (CID 103284997) is methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate is CCCC(C)COCCC(NC)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate?
The InChIKey is KPBBMFYRHYGAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-6-10(2)9-16-8-7-11(13-3)12(14)15-4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate?
methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate has a molecular weight of 231.34 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate is sourced from PubChem (CID 103284997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).