N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C18H26ClNO — CID 64864860

IUPACN-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(C)C(NC1C2CCOC2C1(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO/c1-11(2)15(12-5-7-13(19)8-6-12)20-16-14-9-10-21-17(14)18(16,3)4/h5-8,11,14-17,20H,9-10H2,1-4H3
InChIKeyIGBWJIRFFTXKDZ-UHFFFAOYSA-N
MW307.86 g/mol
LogP4.44
Rot. Bonds4

About N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864860) has the molecular formula C18H26ClNO and a molecular weight of 307.86 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864860
Molecular FormulaC18H26ClNO
Molecular Weight307.86 g/mol
Exact Mass307.17
IUPAC NameN-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(C)C(NC1C2CCOC2C1(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO/c1-11(2)15(12-5-7-13(19)8-6-12)20-16-14-9-10-21-17(14)18(16,3)4/h5-8,11,14-17,20H,9-10H2,1-4H3
InChIKeyIGBWJIRFFTXKDZ-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7,7-dimethyl-N-[(1S)-1-phenylethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 81350612
N-[(4-chlorophenyl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864266
N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864680
N-[1-(3-chlorophenyl)propyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863686
N-[1-(2-chlorophenyl)propan-2-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864659
N-[1-(furan-2-yl)propan-2-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863690
7,7-dimethyl-N-(1-phenylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863919
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864459
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]propan-1-ol
CID 64864462
N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 84588121
N-[(1R)-1-(furan-2-yl)ethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 81402535
1-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864860) is N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC(C)C(NC1C2CCOC2C1(C)C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is IGBWJIRFFTXKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-11(2)15(12-5-7-13(19)8-6-12)20-16-14-9-10-21-17(14)18(16,3)4/h5-8,11,14-17,20H,9-10H2,1-4H3.
What are the key properties of N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 307.86 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-methylpropyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).