methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate

C13H27NO4 — CID 107264313

IUPACmethyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate
SMILESCCCCOCC(O)CN(C)CCCC(=O)OC
InChIInChI=1S/C13H27NO4/c1-4-5-9-18-11-12(15)10-14(2)8-6-7-13(16)17-3/h12,15H,4-11H2,1-3H3
InChIKeySNNMSKKIISHQPU-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.05
Rot. Bonds11

About methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate

methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate (PubChem CID 107264313) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate
PubChem CID107264313
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Namemethyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate
SMILESCCCCOCC(O)CN(C)CCCC(=O)OC
InChIInChI=1S/C13H27NO4/c1-4-5-9-18-11-12(15)10-14(2)8-6-7-13(16)17-3/h12,15H,4-11H2,1-3H3
InChIKeySNNMSKKIISHQPU-UHFFFAOYSA-N
XLogP1.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethoxy)-3-[methyl(pentyl)amino]propan-2-ol
CID 106991621
methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate
CID 107264311
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
1-methoxy-3-[3-(2-methoxyethoxy)propyl-methylamino]propan-2-ol
CID 103412009
[1-[2-butoxyethyl(methyl)amino]-3-dodecoxypropan-2-yl] dodecanoate
CID 168858042
ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate
CID 164554494
1-[bis(2-methoxyethyl)amino]-3-butoxypropan-2-ol
CID 107263774
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
2-[[(2R)-3-butoxy-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
CID 124630639
[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate
CID 170031005
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate (CID 107264313) is methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate is CCCCOCC(O)CN(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate?
The InChIKey is SNNMSKKIISHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-4-5-9-18-11-12(15)10-14(2)8-6-7-13(16)17-3/h12,15H,4-11H2,1-3H3.
What are the key properties of methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate?
methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate has a molecular weight of 261.36 g/mol, XLogP of 1.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate is sourced from PubChem (CID 107264313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).