2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine

C39H94N4O3 — CID 162163291

IUPAC2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine
SMILESCC(C)(C)CO.CCC(C)(C)N.CCC(C)(C)N.CCC(C)(C)N.CCCCCOCC(C)(C)C.CCCCCOCC(C)(C)N
InChIInChI=1S/C10H22O.C9H21NO.3C5H13N.C5H12O/c1-5-6-7-8-11-9-10(2,3)4;1-4-5-6-7-11-8-9(2,3)10;3*1-4-5(2,3)6;1-5(2,3)4-6/h5-9H2,1-4H3;4-8,10H2,1-3H3;3*4,6H2,1-3H3;6H,4H2,1-3H3
InChIKeyZMUADDBBDIZIPO-UHFFFAOYSA-N
MW667.21 g/mol
LogP9.60
Rot. Bonds14

About 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine

2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine (PubChem CID 162163291) has the molecular formula C39H94N4O3 and a molecular weight of 667.21 g/mol. Its IUPAC name is 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine.

Molecular Properties

Compound Name2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine
PubChem CID162163291
Molecular FormulaC39H94N4O3
Molecular Weight667.21 g/mol
Exact Mass666.73
IUPAC Name2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine
SMILESCC(C)(C)CO.CCC(C)(C)N.CCC(C)(C)N.CCC(C)(C)N.CCCCCOCC(C)(C)C.CCCCCOCC(C)(C)N
InChIInChI=1S/C10H22O.C9H21NO.3C5H13N.C5H12O/c1-5-6-7-8-11-9-10(2,3)4;1-4-5-6-7-11-8-9(2,3)10;3*1-4-5(2,3)6;1-5(2,3)4-6/h5-9H2,1-4H3;4-8,10H2,1-3H3;3*4,6H2,1-3H3;6H,4H2,1-3H3
InChIKeyZMUADDBBDIZIPO-UHFFFAOYSA-N
XLogP9.60
TPSA142.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 59.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-nonoxypropan-2-amine
CID 64536580
1-[2-(2,2-dimethylpropoxy)ethoxy]hexadecane
CID 175012315
1-[3-(2,2-dimethylpropoxy)propoxy]hexane
CID 166789205
2-amino-2-methyl-3-octoxypropan-1-ol
CID 64811655
2-methyl-1,3-dioctoxypropan-2-amine
CID 142136398
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-(4-methoxybutoxy)-2-methylpropan-2-amine
CID 104648280
2-amino-5-butoxy-2-methylpentan-1-ol
CID 64807302
2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol
CID 10569765
ethane-1,2-diol;1-pentoxyheptane
CID 175114778

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine?
The IUPAC name of 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine (CID 162163291) is 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine.
What is the SMILES notation for 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine?
The canonical SMILES for 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine is CC(C)(C)CO.CCC(C)(C)N.CCC(C)(C)N.CCC(C)(C)N.CCCCCOCC(C)(C)C.CCCCCOCC(C)(C)N.
What is the InChIKey of 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine?
The InChIKey is ZMUADDBBDIZIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C9H21NO.3C5H13N.C5H12O/c1-5-6-7-8-11-9-10(2,3)4;1-4-5-6-7-11-8-9(2,3)10;3*1-4-5(2,3)6;1-5(2,3)4-6/h5-9H2,1-4H3;4-8,10H2,1-3H3;3*4,6H2,1-3H3;6H,4H2,1-3H3.
What are the key properties of 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine?
2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine has a molecular weight of 667.21 g/mol, XLogP of 9.60, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropoxy)pentane;tris(2-methylbutan-2-amine);2-methyl-1-pentoxypropan-2-amine is sourced from PubChem (CID 162163291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).