4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine

C19H29N3O — CID 138543852

IUPAC4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine
SMILESCC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C19H29N3O/c1-19(2)11-15-12-20-13-18(19)22(14-15)17-5-3-16(4-6-17)21-7-9-23-10-8-21/h3-6,15,18,20H,7-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyVVYJHKGOMDFEHQ-CRAIPNDOSA-N
MW315.46 g/mol
LogP2.35
Rot. Bonds2

About 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine

4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine (PubChem CID 138543852) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine
PubChem CID138543852
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine
SMILESCC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C19H29N3O/c1-19(2)11-15-12-20-13-18(19)22(14-15)17-5-3-16(4-6-17)21-7-9-23-10-8-21/h3-6,15,18,20H,7-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyVVYJHKGOMDFEHQ-CRAIPNDOSA-N
XLogP2.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine (CID 138543852) is 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine is CC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCOCC3)cc1)C2.
What is the InChIKey of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine?
The InChIKey is VVYJHKGOMDFEHQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H29N3O/c1-19(2)11-15-12-20-13-18(19)22(14-15)17-5-3-16(4-6-17)21-7-9-23-10-8-21/h3-6,15,18,20H,7-14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine?
4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine has a molecular weight of 315.46 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine is sourced from PubChem (CID 138543852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).