methyl 2-methyl-3-(5-methylhexylamino)propanoate

C12H25NO2 — CID 115325726

IUPACmethyl 2-methyl-3-(5-methylhexylamino)propanoate
SMILESCOC(=O)C(C)CNCCCCC(C)C
InChIInChI=1S/C12H25NO2/c1-10(2)7-5-6-8-13-9-11(3)12(14)15-4/h10-11,13H,5-9H2,1-4H3
InChIKeyQZJNHNJPVNMQMM-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.21
Rot. Bonds8

About methyl 2-methyl-3-(5-methylhexylamino)propanoate

methyl 2-methyl-3-(5-methylhexylamino)propanoate (PubChem CID 115325726) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 2-methyl-3-(5-methylhexylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(5-methylhexylamino)propanoate
PubChem CID115325726
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 2-methyl-3-(5-methylhexylamino)propanoate
SMILESCOC(=O)C(C)CNCCCCC(C)C
InChIInChI=1S/C12H25NO2/c1-10(2)7-5-6-8-13-9-11(3)12(14)15-4/h10-11,13H,5-9H2,1-4H3
InChIKeyQZJNHNJPVNMQMM-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate
CID 106237219
methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
CID 106160216
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl (2R)-3-[3-(dimethylamino)propylamino]-2-methylpropanoate
CID 93035176
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate
CID 93035177
methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
methyl 3-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpropanoate
CID 106246638
2-(5-methylhexylamino)acetamide
CID 115325450
3-(ethylamino)-2-methyl-N-(5-methylhexyl)propanamide
CID 115325261
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(5-methylhexylamino)propanoate?
The IUPAC name of methyl 2-methyl-3-(5-methylhexylamino)propanoate (CID 115325726) is methyl 2-methyl-3-(5-methylhexylamino)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(5-methylhexylamino)propanoate?
The canonical SMILES for methyl 2-methyl-3-(5-methylhexylamino)propanoate is COC(=O)C(C)CNCCCCC(C)C.
What is the InChIKey of methyl 2-methyl-3-(5-methylhexylamino)propanoate?
The InChIKey is QZJNHNJPVNMQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-10(2)7-5-6-8-13-9-11(3)12(14)15-4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(5-methylhexylamino)propanoate?
methyl 2-methyl-3-(5-methylhexylamino)propanoate has a molecular weight of 215.34 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(5-methylhexylamino)propanoate is sourced from PubChem (CID 115325726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).