7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C18H28N2O — CID 114947818

IUPAC7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccc(N(C)CC2(N)C3CCCOC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-13-7-9-14(10-8-13)20(4)12-18(19)15-6-5-11-21-16(15)17(18,2)3/h7-10,15-16H,5-6,11-12,19H2,1-4H3
InChIKeyCJOMAMXQIPMBDZ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.96
Rot. Bonds3

About 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947818) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947818
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccc(N(C)CC2(N)C3CCCOC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-13-7-9-14(10-8-13)20(4)12-18(19)15-6-5-11-21-16(15)17(18,2)3/h7-10,15-16H,5-6,11-12,19H2,1-4H3
InChIKeyCJOMAMXQIPMBDZ-UHFFFAOYSA-N
XLogP2.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947818) is 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is Cc1ccc(N(C)CC2(N)C3CCCOC3C2(C)C)cc1.
What is the InChIKey of 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is CJOMAMXQIPMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-7-9-14(10-8-13)20(4)12-18(19)15-6-5-11-21-16(15)17(18,2)3/h7-10,15-16H,5-6,11-12,19H2,1-4H3.
What are the key properties of 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 288.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N,4-dimethylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).