methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate

C14H29NO2 — CID 115253272

IUPACmethyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate
SMILESCCC(CNCC(C)(C)CC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-7-12(13(16)17-6)9-15-10-14(4,5)8-11(2)3/h11-12,15H,7-10H2,1-6H3
InChIKeyDDGOELPZDVVZJK-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.85
Rot. Bonds8

About methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate

methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate (PubChem CID 115253272) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate
PubChem CID115253272
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Namemethyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate
SMILESCCC(CNCC(C)(C)CC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-7-12(13(16)17-6)9-15-10-14(4,5)8-11(2)3/h11-12,15H,7-10H2,1-6H3
InChIKeyDDGOELPZDVVZJK-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
CID 115253205
methyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142651
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142114
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
CID 114868675
4-(2,2,4-trimethylpentylamino)butanoic acid
CID 115218817
methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
CID 115253236
methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
methyl 2-(cyanomethyl)butanoate
CID 15312095
dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate
CID 24994478
(2S)-2-amino-N-(2,2,4-trimethylpentyl)propanamide;hydrochloride
CID 119344448
methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate?
The IUPAC name of methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate (CID 115253272) is methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate is CCC(CNCC(C)(C)CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate?
The InChIKey is DDGOELPZDVVZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-7-12(13(16)17-6)9-15-10-14(4,5)8-11(2)3/h11-12,15H,7-10H2,1-6H3.
What are the key properties of methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate?
methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate has a molecular weight of 243.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate is sourced from PubChem (CID 115253272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).