2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C18H25N3O — CID 39377758

IUPAC2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC(C)C12CN3CC(C)(CN(C1)C3c1ccc(N)cc1)C2=O
InChIInChI=1S/C18H25N3O/c1-12(2)18-10-20-8-17(3,16(18)22)9-21(11-18)15(20)13-4-6-14(19)7-5-13/h4-7,12,15H,8-11,19H2,1-3H3
InChIKeyPVEUTVSRSIPLTI-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.13
Rot. Bonds2

About 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 39377758) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID39377758
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC(C)C12CN3CC(C)(CN(C1)C3c1ccc(N)cc1)C2=O
InChIInChI=1S/C18H25N3O/c1-12(2)18-10-20-8-17(3,16(18)22)9-21(11-18)15(20)13-4-6-14(19)7-5-13/h4-7,12,15H,8-11,19H2,1-3H3
InChIKeyPVEUTVSRSIPLTI-UHFFFAOYSA-N
XLogP2.13
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 39377758) is 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CC(C)C12CN3CC(C)(CN(C1)C3c1ccc(N)cc1)C2=O.
What is the InChIKey of 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is PVEUTVSRSIPLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-12(2)18-10-20-8-17(3,16(18)22)9-21(11-18)15(20)13-4-6-14(19)7-5-13/h4-7,12,15H,8-11,19H2,1-3H3.
What are the key properties of 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 299.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-methyl-7-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 39377758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).