4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine

C20H43NO — CID 144735000

IUPAC4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine
SMILESCC.CC(C)(C)C1CCOCC1.CC1CCC(N(C)C)CC1
InChIInChI=1S/C9H19N.C9H18O.C2H6/c1-8-4-6-9(7-5-8)10(2)3;1-9(2,3)8-4-6-10-7-5-8;1-2/h8-9H,4-7H2,1-3H3;8H,4-7H2,1-3H3;1-2H3
InChIKeyVXBXHQQYMUNBPF-UHFFFAOYSA-N
MW313.57 g/mol
LogP5.61
Rot. Bonds1

About 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine

4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine (PubChem CID 144735000) has the molecular formula C20H43NO and a molecular weight of 313.57 g/mol. Its IUPAC name is 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine
PubChem CID144735000
Molecular FormulaC20H43NO
Molecular Weight313.57 g/mol
Exact Mass313.33
IUPAC Name4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine
SMILESCC.CC(C)(C)C1CCOCC1.CC1CCC(N(C)C)CC1
InChIInChI=1S/C9H19N.C9H18O.C2H6/c1-8-4-6-9(7-5-8)10(2)3;1-9(2,3)8-4-6-10-7-5-8;1-2/h8-9H,4-7H2,1-3H3;8H,4-7H2,1-3H3;1-2H3
InChIKeyVXBXHQQYMUNBPF-UHFFFAOYSA-N
XLogP5.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine (CID 144735000) is 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine is CC.CC(C)(C)C1CCOCC1.CC1CCC(N(C)C)CC1.
What is the InChIKey of 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is VXBXHQQYMUNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C9H18O.C2H6/c1-8-4-6-9(7-5-8)10(2)3;1-9(2,3)8-4-6-10-7-5-8;1-2/h8-9H,4-7H2,1-3H3;8H,4-7H2,1-3H3;1-2H3.
What are the key properties of 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine?
4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 313.57 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;ethane;N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 144735000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).