(1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

C20H37N — CID 22875695

IUPAC(1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESCC1(C)C2CC[C@]1(C)CN(CCCCC1CCCCC1)C2
InChIInChI=1S/C20H37N/c1-19(2)18-12-13-20(19,3)16-21(15-18)14-8-7-11-17-9-5-4-6-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1
InChIKeyCTMXCBBSMKTZMV-ROPPNANJSA-N
MW291.52 g/mol
LogP5.50
Rot. Bonds5

About (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

(1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (PubChem CID 22875695) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
PubChem CID22875695
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name(1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESCC1(C)C2CC[C@]1(C)CN(CCCCC1CCCCC1)C2
InChIInChI=1S/C20H37N/c1-19(2)18-12-13-20(19,3)16-21(15-18)14-8-7-11-17-9-5-4-6-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1
InChIKeyCTMXCBBSMKTZMV-ROPPNANJSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (CID 22875695) is (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is CC1(C)C2CC[C@]1(C)CN(CCCCC1CCCCC1)C2.
What is the InChIKey of (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The InChIKey is CTMXCBBSMKTZMV-ROPPNANJSA-N. The full InChI is InChI=1S/C20H37N/c1-19(2)18-12-13-20(19,3)16-21(15-18)14-8-7-11-17-9-5-4-6-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1.
What are the key properties of (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
(1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane has a molecular weight of 291.52 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(4-cyclohexylbutyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 22875695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).