N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C16H23NO3 — CID 80601702

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCOc1ccc(CNC2CC3CCC2O3)cc1OC
InChIInChI=1S/C16H23NO3/c1-3-19-15-6-4-11(8-16(15)18-2)10-17-13-9-12-5-7-14(13)20-12/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3
InChIKeyUAKMPVGGUFLJAM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.50
Rot. Bonds6

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80601702) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80601702
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCOc1ccc(CNC2CC3CCC2O3)cc1OC
InChIInChI=1S/C16H23NO3/c1-3-19-15-6-4-11(8-16(15)18-2)10-17-13-9-12-5-7-14(13)20-12/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3
InChIKeyUAKMPVGGUFLJAM-UHFFFAOYSA-N
XLogP2.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611753
N-[(2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601706
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601705
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
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
N-[(4-fluoro-3-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602681
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994874
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64741035
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
CID 80715814
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80601702) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is CCOc1ccc(CNC2CC3CCC2O3)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is UAKMPVGGUFLJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-19-15-6-4-11(8-16(15)18-2)10-17-13-9-12-5-7-14(13)20-12/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3.
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 277.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80601702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).