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

C18H28N2O — CID 64865374

IUPACN-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(C)Cc1ccc(NC2C3CCCOC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-18(2)16(15-6-5-11-21-17(15)18)19-14-9-7-13(8-10-14)12-20(3)4/h7-10,15-17,19H,5-6,11-12H2,1-4H3
InChIKeyQYOMGWJFMRWZCC-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.36
Rot. Bonds4

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

N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64865374) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64865374
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(C)Cc1ccc(NC2C3CCCOC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-18(2)16(15-6-5-11-21-17(15)18)19-14-9-7-13(8-10-14)12-20(3)4/h7-10,15-17,19H,5-6,11-12H2,1-4H3
InChIKeyQYOMGWJFMRWZCC-UHFFFAOYSA-N
XLogP3.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865047
1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 64865173
[4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenyl]methanol
CID 107229831
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 82857409
N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864191
8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
N-(2-iodophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863606
N'-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylethane-1,2-diamine
CID 64865191
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N',N'-dimethylbutane-1,4-diamine
CID 64864993
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64865374) is N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CN(C)Cc1ccc(NC2C3CCCOC3C2(C)C)cc1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is QYOMGWJFMRWZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2)16(15-6-5-11-21-17(15)18)19-14-9-7-13(8-10-14)12-20(3)4/h7-10,15-17,19H,5-6,11-12H2,1-4H3.
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 288.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64865374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).