ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine

C20H44N4O — CID 167491168

IUPACethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC.CC(C)CC(C)(C)Cn1cc(CNC(C)C)nn1.CC(C)CO
InChIInChI=1S/C14H28N4.C4H10O.C2H6/c1-11(2)7-14(5,6)10-18-9-13(16-17-18)8-15-12(3)4;1-4(2)3-5;1-2/h9,11-12,15H,7-8,10H2,1-6H3;4-5H,3H2,1-2H3;1-2H3
InChIKeyWVSBPQGMLLZXDW-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.51
Rot. Bonds8

About ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine

ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 167491168) has the molecular formula C20H44N4O and a molecular weight of 356.60 g/mol. Its IUPAC name is ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound Nameethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID167491168
Molecular FormulaC20H44N4O
Molecular Weight356.60 g/mol
Exact Mass356.35
IUPAC Nameethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC.CC(C)CC(C)(C)Cn1cc(CNC(C)C)nn1.CC(C)CO
InChIInChI=1S/C14H28N4.C4H10O.C2H6/c1-11(2)7-14(5,6)10-18-9-13(16-17-18)8-15-12(3)4;1-4(2)3-5;1-2/h9,11-12,15H,7-8,10H2,1-6H3;4-5H,3H2,1-2H3;1-2H3
InChIKeyWVSBPQGMLLZXDW-UHFFFAOYSA-N
XLogP4.51
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine (CID 167491168) is ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine is CC.CC(C)CC(C)(C)Cn1cc(CNC(C)C)nn1.CC(C)CO.
What is the InChIKey of ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is WVSBPQGMLLZXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4.C4H10O.C2H6/c1-11(2)7-14(5,6)10-18-9-13(16-17-18)8-15-12(3)4;1-4(2)3-5;1-2/h9,11-12,15H,7-8,10H2,1-6H3;4-5H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine?
ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 356.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropan-1-ol;N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 167491168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).