N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H25NO3 — CID 104705882

IUPACN-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOC1(CNC2CCCOc3c(C)cccc32)CCOC1
InChIInChI=1S/C17H25NO3/c1-13-5-3-6-14-15(7-4-9-21-16(13)14)18-11-17(19-2)8-10-20-12-17/h3,5-6,15,18H,4,7-12H2,1-2H3
InChIKeyJHQWRKVTUZCLRL-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds4

About N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 104705882) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID104705882
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOC1(CNC2CCCOc3c(C)cccc32)CCOC1
InChIInChI=1S/C17H25NO3/c1-13-5-3-6-14-15(7-4-9-21-16(13)14)18-11-17(19-2)8-10-20-12-17/h3,5-6,15,18H,4,7-12H2,1-2H3
InChIKeyJHQWRKVTUZCLRL-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 104705882) is N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COC1(CNC2CCCOc3c(C)cccc32)CCOC1.
What is the InChIKey of N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is JHQWRKVTUZCLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-5-3-6-14-15(7-4-9-21-16(13)14)18-11-17(19-2)8-10-20-12-17/h3,5-6,15,18H,4,7-12H2,1-2H3.
What are the key properties of N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 291.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyoxolan-3-yl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 104705882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).