methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate

C13H27NO4 — CID 107264311

IUPACmethyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate
SMILESCCCCOCC(O)CN(CC(=O)OC)C(C)C
InChIInChI=1S/C13H27NO4/c1-5-6-7-18-10-12(15)8-14(11(2)3)9-13(16)17-4/h11-12,15H,5-10H2,1-4H3
InChIKeyBZNDNTWLCIFWFO-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.05
Rot. Bonds10

About methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate

methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate (PubChem CID 107264311) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate
PubChem CID107264311
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Namemethyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate
SMILESCCCCOCC(O)CN(CC(=O)OC)C(C)C
InChIInChI=1S/C13H27NO4/c1-5-6-7-18-10-12(15)8-14(11(2)3)9-13(16)17-4/h11-12,15H,5-10H2,1-4H3
InChIKeyBZNDNTWLCIFWFO-UHFFFAOYSA-N
XLogP1.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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

methyl 2-[2-butoxyethyl(propan-2-yl)amino]acetate
CID 55208271
3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one
CID 89130690
1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol
CID 107263836
methyl 4-[(3-butoxy-2-hydroxypropyl)-methylamino]butanoate
CID 107264313
2-[[(2R)-3-butoxy-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
CID 124630639
ethyl 3-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]-2-methylpropanoate
CID 62026064
2-[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]acetic acid
CID 63931350
methyl 2-[2,2-dimethoxyethyl(propan-2-yl)amino]acetate
CID 81089731
2-[(3-butoxy-2-hydroxypropyl)-cyclopropylamino]acetic acid
CID 107263550
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate (CID 107264311) is methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate is CCCCOCC(O)CN(CC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate?
The InChIKey is BZNDNTWLCIFWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-5-6-7-18-10-12(15)8-14(11(2)3)9-13(16)17-4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate?
methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate has a molecular weight of 261.36 g/mol, XLogP of 1.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-butoxy-2-hydroxypropyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 107264311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).