3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline

C16H23NO2 — CID 163957805

IUPAC3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline
SMILESNc1cccc(CC2CC(O[C@@H]3CCCCO3)C2)c1
InChIInChI=1S/C16H23NO2/c17-14-5-3-4-12(9-14)8-13-10-15(11-13)19-16-6-1-2-7-18-16/h3-5,9,13,15-16H,1-2,6-8,10-11,17H2/t13?,15?,16-/m1/s1
InChIKeySEXRKLOCUPDHKA-AVVWSFFYSA-N
MW261.36 g/mol
LogP3.13
Rot. Bonds4

About 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline

3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline (PubChem CID 163957805) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline.

Molecular Properties

Compound Name3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline
PubChem CID163957805
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline
SMILESNc1cccc(CC2CC(O[C@@H]3CCCCO3)C2)c1
InChIInChI=1S/C16H23NO2/c17-14-5-3-4-12(9-14)8-13-10-15(11-13)19-16-6-1-2-7-18-16/h3-5,9,13,15-16H,1-2,6-8,10-11,17H2/t13?,15?,16-/m1/s1
InChIKeySEXRKLOCUPDHKA-AVVWSFFYSA-N
XLogP3.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline 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

3-(oxan-2-yloxy)cyclobutan-1-ol
CID 155584587
trans-(1R,3R)-2-imino-5-(oxan-2-yloxy)cyclohexane-1,3-diol
CID 89143909
tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate
CID 67214986
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
(2R)-2-[3-(2-chloroprop-2-enyl)phenoxy]oxane
CID 97044046
1-benzyl-3-(oxan-2-yloxy)pyrrolidine
CID 18687581
2-cycloheptyloxyoxane
CID 11735764
[(1R,2S,4R)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 11255661
2-(3-aminophenyl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
CID 62498545
1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylbutan-1-ol
CID 59992415
3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
CID 43591946
3-[3-(oxan-2-ylmethylamino)propyl]aniline
CID 115341975

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline?
The IUPAC name of 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline (CID 163957805) is 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline.
What is the SMILES notation for 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline?
The canonical SMILES for 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline is Nc1cccc(CC2CC(O[C@@H]3CCCCO3)C2)c1.
What is the InChIKey of 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline?
The InChIKey is SEXRKLOCUPDHKA-AVVWSFFYSA-N. The full InChI is InChI=1S/C16H23NO2/c17-14-5-3-4-12(9-14)8-13-10-15(11-13)19-16-6-1-2-7-18-16/h3-5,9,13,15-16H,1-2,6-8,10-11,17H2/t13?,15?,16-/m1/s1.
What are the key properties of 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline?
3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline has a molecular weight of 261.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline is sourced from PubChem (CID 163957805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).