N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate

C20H43NO3 — CID 87633887

IUPACN,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate
SMILESCC(O)COC(=O)C(C)(C)C.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H27N.C8H16O3/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-6(9)5-11-7(10)8(2,3)4/h4-12H2,1-3H3;6,9H,5H2,1-4H3
InChIKeyKRBSRHINTBFZEN-UHFFFAOYSA-N
MW345.57 g/mol
LogP4.65
Rot. Bonds11

About N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate

N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate (PubChem CID 87633887) has the molecular formula C20H43NO3 and a molecular weight of 345.57 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate
PubChem CID87633887
Molecular FormulaC20H43NO3
Molecular Weight345.57 g/mol
Exact Mass345.32
IUPAC NameN,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate
SMILESCC(O)COC(=O)C(C)(C)C.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H27N.C8H16O3/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-6(9)5-11-7(10)8(2,3)4/h4-12H2,1-3H3;6,9H,5H2,1-4H3
InChIKeyKRBSRHINTBFZEN-UHFFFAOYSA-N
XLogP4.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azane;2-hydroxypropyl 2,2,3-trimethyloctanoate
CID 175168571
2-(dibutylamino)ethyl 2-ethyl-2,3-dimethylbutanoate
CID 144974044
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate
CID 10244256
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
2-hydroxypropyl 2-hydroxy-2,3-dimethylpentanoate
CID 90020250
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-hydroxypropyl tricosanoate
CID 102118698
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate?
The IUPAC name of N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate (CID 87633887) is N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate.
What is the SMILES notation for N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate?
The canonical SMILES for N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate is CC(O)COC(=O)C(C)(C)C.CCCCN(CCCC)CCCC.
What is the InChIKey of N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate?
The InChIKey is KRBSRHINTBFZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C8H16O3/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-6(9)5-11-7(10)8(2,3)4/h4-12H2,1-3H3;6,9H,5H2,1-4H3.
What are the key properties of N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate?
N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate has a molecular weight of 345.57 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate is sourced from PubChem (CID 87633887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).