N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C15H20ClNO3 — CID 80601705

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(CNC2CC3CCC2O3)cc(Cl)c1OC
InChIInChI=1S/C15H20ClNO3/c1-18-14-6-9(5-11(16)15(14)19-2)8-17-12-7-10-3-4-13(12)20-10/h5-6,10,12-13,17H,3-4,7-8H2,1-2H3
InChIKeyVBWLAZDWKKJNPT-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.77
Rot. Bonds5

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80601705) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80601705
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(CNC2CC3CCC2O3)cc(Cl)c1OC
InChIInChI=1S/C15H20ClNO3/c1-18-14-6-9(5-11(16)15(14)19-2)8-17-12-7-10-3-4-13(12)20-10/h5-6,10,12-13,17H,3-4,7-8H2,1-2H3
InChIKeyVBWLAZDWKKJNPT-UHFFFAOYSA-N
XLogP2.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601702
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601911
N-[(2-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601611
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611753
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715688
3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 43792280
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081610
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43792571
2,6-dimethyl-4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
CID 80714508
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43223600

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80601705) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is COc1cc(CNC2CC3CCC2O3)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is VBWLAZDWKKJNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-18-14-6-9(5-11(16)15(14)19-2)8-17-12-7-10-3-4-13(12)20-10/h5-6,10,12-13,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 297.78 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80601705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).