[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine

C16H31NO — CID 81011372

IUPAC[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(C2CCOCC2)C1
InChIInChI=1S/C16H31NO/c1-16(2,3)14-5-4-13(11-17)15(10-14)12-6-8-18-9-7-12/h12-15H,4-11,17H2,1-3H3
InChIKeyDZOZKMODUASHPV-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.45
Rot. Bonds2

About [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine

[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine (PubChem CID 81011372) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine
PubChem CID81011372
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(C2CCOCC2)C1
InChIInChI=1S/C16H31NO/c1-16(2,3)14-5-4-13(11-17)15(10-14)12-6-8-18-9-7-12/h12-15H,4-11,17H2,1-3H3
InChIKeyDZOZKMODUASHPV-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine (CID 81011372) is [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(C2CCOCC2)C1.
What is the InChIKey of [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine?
The InChIKey is DZOZKMODUASHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-16(2,3)14-5-4-13(11-17)15(10-14)12-6-8-18-9-7-12/h12-15H,4-11,17H2,1-3H3.
What are the key properties of [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine?
[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine has a molecular weight of 253.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine is sourced from PubChem (CID 81011372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).