trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine

C18H37NO — CID 59264961

IUPACtrans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine
SMILESCC(C)(C)O[C@H]1CCCC[C@@H]1N(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H37NO/c1-16(2,3)19(17(4,5)6)14-12-10-11-13-15(14)20-18(7,8)9/h14-15H,10-13H2,1-9H3/t14-,15-/m0/s1
InChIKeyMBKJZUSVBTVUIE-GJZGRUSLSA-N
MW283.50 g/mol
LogP5.01
Rot. Bonds2

About trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine

trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine (PubChem CID 59264961) has the molecular formula C18H37NO and a molecular weight of 283.50 g/mol. Its IUPAC name is trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine
PubChem CID59264961
Molecular FormulaC18H37NO
Molecular Weight283.50 g/mol
Exact Mass283.29
IUPAC Nametrans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine
SMILESCC(C)(C)O[C@H]1CCCC[C@@H]1N(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H37NO/c1-16(2,3)19(17(4,5)6)14-12-10-11-13-15(14)20-18(7,8)9/h14-15H,10-13H2,1-9H3/t14-,15-/m0/s1
InChIKeyMBKJZUSVBTVUIE-GJZGRUSLSA-N
XLogP5.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine (CID 59264961) is trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine is CC(C)(C)O[C@H]1CCCC[C@@H]1N(C(C)(C)C)C(C)(C)C.
What is the InChIKey of trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine?
The InChIKey is MBKJZUSVBTVUIE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H37NO/c1-16(2,3)19(17(4,5)6)14-12-10-11-13-15(14)20-18(7,8)9/h14-15H,10-13H2,1-9H3/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine?
trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine has a molecular weight of 283.50 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N,N-ditert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclohexan-1-amine is sourced from PubChem (CID 59264961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).