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

C13H28N2O2 — CID 54963729

IUPACmethyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
SMILESCOC(=O)CCCNC(CC(C)C)CN(C)C
InChIInChI=1S/C13H28N2O2/c1-11(2)9-12(10-15(3)4)14-8-6-7-13(16)17-5/h11-12,14H,6-10H2,1-5H3
InChIKeyLRRVRKNLVMLKMZ-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.51
Rot. Bonds9

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

methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate (PubChem CID 54963729) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
PubChem CID54963729
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Namemethyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
SMILESCOC(=O)CCCNC(CC(C)C)CN(C)C
InChIInChI=1S/C13H28N2O2/c1-11(2)9-12(10-15(3)4)14-8-6-7-13(16)17-5/h11-12,14H,6-10H2,1-5H3
InChIKeyLRRVRKNLVMLKMZ-UHFFFAOYSA-N
XLogP1.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.51
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

5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pentanoic acid
CID 103244197
methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
CID 54963779
methyl 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]butanoate
CID 103108728
2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65093049
methyl 3-[[5-(dimethylamino)-4-methylpentan-2-yl]amino]propanoate
CID 174302940
4-(2,6-dimethylheptan-4-ylamino)butanamide
CID 60863746
methyl 4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]butanoate
CID 55010482
(4S)-4-[(4-methoxy-4-oxobutyl)amino]hexanoic acid
CID 87856835
methyl 21-methyldocosanoate
CID 14178788
methyl 3-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040131
[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 61059405
methyl 6-methyl-4-(methylamino)heptanoate
CID 116955487

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate (CID 54963729) is methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate is COC(=O)CCCNC(CC(C)C)CN(C)C.
What is the InChIKey of methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
The InChIKey is LRRVRKNLVMLKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-11(2)9-12(10-15(3)4)14-8-6-7-13(16)17-5/h11-12,14H,6-10H2,1-5H3.
What are the key properties of methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate?
methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate has a molecular weight of 244.38 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate is sourced from PubChem (CID 54963729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).