methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate

C13H28N2O2 — CID 54963779

IUPACmethyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
SMILESCOC(=O)CC(C)NC(CC(C)C)CN(C)C
InChIInChI=1S/C13H28N2O2/c1-10(2)7-12(9-15(4)5)14-11(3)8-13(16)17-6/h10-12,14H,7-9H2,1-6H3
InChIKeyZICBZLFXNJMDAQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.50
Rot. Bonds8

About methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate

methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate (PubChem CID 54963779) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
PubChem CID54963779
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Namemethyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
SMILESCOC(=O)CC(C)NC(CC(C)C)CN(C)C
InChIInChI=1S/C13H28N2O2/c1-10(2)7-12(9-15(4)5)14-11(3)8-13(16)17-6/h10-12,14H,7-9H2,1-6H3
InChIKeyZICBZLFXNJMDAQ-UHFFFAOYSA-N
XLogP1.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
CID 54963729
methyl 3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]butanoate
CID 103108828
2-N-(1-cyclopropylpropan-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 115716711
methyl 3-(hexan-3-ylamino)butanoate
CID 62117257
[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 61059405
methyl 3-(1-hydroxypentan-3-ylamino)butanoate
CID 115976781
tert-butyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-4-oxobutanoate
CID 106707208
2-N-(1-cyclobutylpropan-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 115716709
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
4-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]propyl]phenol
CID 115494195
tert-butyl N-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]ethyl]carbamate
CID 115614536
dimethyl 2-[(dimethylamino)methyl]butanedioate
CID 11106437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
The IUPAC name of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate (CID 54963779) is methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
The canonical SMILES for methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate is COC(=O)CC(C)NC(CC(C)C)CN(C)C.
What is the InChIKey of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
The InChIKey is ZICBZLFXNJMDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-10(2)7-12(9-15(4)5)14-11(3)8-13(16)17-6/h10-12,14H,7-9H2,1-6H3.
What are the key properties of methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate has a molecular weight of 244.38 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate is sourced from PubChem (CID 54963779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).