N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline

C19H27NO — CID 2843578

IUPACN,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline
SMILESCC1=CCC2CC1C(c1ccc(N(C)C)cc1)OC2(C)C
InChIInChI=1S/C19H27NO/c1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h6-8,10-11,15,17-18H,9,12H2,1-5H3
InChIKeyIKRRUIHRPYXQEQ-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.57
Rot. Bonds2

About N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline

N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline (PubChem CID 2843578) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline
PubChem CID2843578
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC NameN,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline
SMILESCC1=CCC2CC1C(c1ccc(N(C)C)cc1)OC2(C)C
InChIInChI=1S/C19H27NO/c1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h6-8,10-11,15,17-18H,9,12H2,1-5H3
InChIKeyIKRRUIHRPYXQEQ-UHFFFAOYSA-N
XLogP4.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline (CID 2843578) is N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline is CC1=CCC2CC1C(c1ccc(N(C)C)cc1)OC2(C)C.
What is the InChIKey of N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline?
The InChIKey is IKRRUIHRPYXQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h6-8,10-11,15,17-18H,9,12H2,1-5H3.
What are the key properties of N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline?
N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline has a molecular weight of 285.43 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)aniline is sourced from PubChem (CID 2843578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).