methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate

C14H30N2O2 — CID 63029407

IUPACmethyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)CC(C)CC)C(=O)OC
InChIInChI=1S/C14H30N2O2/c1-6-9-15-13(14(17)18-5)8-10-16(4)11-12(3)7-2/h12-13,15H,6-11H2,1-5H3
InChIKeyOBOYKYTVVVFBBO-UHFFFAOYSA-N
MW258.41 g/mol
LogP1.90
Rot. Bonds10

About methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate

methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate (PubChem CID 63029407) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate
PubChem CID63029407
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Namemethyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)CC(C)CC)C(=O)OC
InChIInChI=1S/C14H30N2O2/c1-6-9-15-13(14(17)18-5)8-10-16(4)11-12(3)7-2/h12-13,15H,6-11H2,1-5H3
InChIKeyOBOYKYTVVVFBBO-UHFFFAOYSA-N
XLogP1.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[butyl(methyl)amino]-2-(propylamino)butanoate
CID 63027533
methyl 4-(dimethylamino)-2-(propylamino)butanoate
CID 63027229
ethyl 4-[methyl(3-methylbutyl)amino]-2-(propylamino)butanoate
CID 63055201
methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate
CID 79859194
methyl 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(propylamino)butanoate
CID 55143734
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
ethyl 4-[ethyl(methyl)amino]-2-(propylamino)butanoate
CID 63028998
methyl 4-[2-methoxyethyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 82959551
ethyl 2-amino-4-[methyl(2-methylbutyl)amino]butanoate
CID 63029409
ethyl 4-[methyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 63029941
methyl 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2-(propylamino)butanoate
CID 63683037

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate (CID 63029407) is methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate is CCCNC(CCN(C)CC(C)CC)C(=O)OC.
What is the InChIKey of methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate?
The InChIKey is OBOYKYTVVVFBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-6-9-15-13(14(17)18-5)8-10-16(4)11-12(3)7-2/h12-13,15H,6-11H2,1-5H3.
What are the key properties of methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate?
methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate has a molecular weight of 258.41 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate is sourced from PubChem (CID 63029407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).