N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C17H25NO3 — CID 64863124

IUPACN-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCOc1cc(C)c(NC2C3CCOC3C2(C)C)cc1OC
InChIInChI=1S/C17H25NO3/c1-10-8-13(19-4)14(20-5)9-12(10)18-15-11-6-7-21-16(11)17(15,2)3/h8-9,11,15-16,18H,6-7H2,1-5H3
InChIKeyXKFLSUARDFILMG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.24
Rot. Bonds4

About N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863124) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863124
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCOc1cc(C)c(NC2C3CCOC3C2(C)C)cc1OC
InChIInChI=1S/C17H25NO3/c1-10-8-13(19-4)14(20-5)9-12(10)18-15-11-6-7-21-16(11)17(15,2)3/h8-9,11,15-16,18H,6-7H2,1-5H3
InChIKeyXKFLSUARDFILMG-UHFFFAOYSA-N
XLogP3.24
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxy-5-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872051
N-(2-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870455
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144
N-(2-chloro-5-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864105
3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide
CID 64865462
N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863051
3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine
CID 99774508
3-(3,4-dimethoxyphenyl)-N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine
CID 124858580
N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 75372997
N-(3-methoxy-2,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863811
N-(2,5-dibromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863321
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol
CID 64863449

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863124) is N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is COc1cc(C)c(NC2C3CCOC3C2(C)C)cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is XKFLSUARDFILMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-8-13(19-4)14(20-5)9-12(10)18-15-11-6-7-21-16(11)17(15,2)3/h8-9,11,15-16,18H,6-7H2,1-5H3.
What are the key properties of N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 291.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).