3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine

C12H23N — CID 168724986

IUPAC3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine
SMILESCC(C)NC12CC(C(C)(C)C)(C1)C2
InChIInChI=1S/C12H23N/c1-9(2)13-12-6-11(7-12,8-12)10(3,4)5/h9,13H,6-8H2,1-5H3
InChIKeyLMXBYWNLYNXIAK-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.95
Rot. Bonds2

About 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine

3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine (PubChem CID 168724986) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine.

Molecular Properties

Compound Name3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine
PubChem CID168724986
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine
SMILESCC(C)NC12CC(C(C)(C)C)(C1)C2
InChIInChI=1S/C12H23N/c1-9(2)13-12-6-11(7-12,8-12)10(3,4)5/h9,13H,6-8H2,1-5H3
InChIKeyLMXBYWNLYNXIAK-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine?
The IUPAC name of 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine (CID 168724986) is 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine.
What is the SMILES notation for 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine?
The canonical SMILES for 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine is CC(C)NC12CC(C(C)(C)C)(C1)C2.
What is the InChIKey of 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine?
The InChIKey is LMXBYWNLYNXIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-9(2)13-12-6-11(7-12,8-12)10(3,4)5/h9,13H,6-8H2,1-5H3.
What are the key properties of 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine?
3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine has a molecular weight of 181.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine is sourced from PubChem (CID 168724986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).