2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline

C21H26N2O — CID 6603695

IUPAC2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline
SMILESCN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIInChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3/t16-,17+,18?,21-/m0/s1
InChIKeyKZFDKINRISJFCO-APZTZJSISA-N
MW322.45 g/mol
LogP4.00
Rot. Bonds4

About 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline

2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline (PubChem CID 6603695) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline.

Molecular Properties

Compound Name2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline
PubChem CID6603695
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline
SMILESCN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIInChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3/t16-,17+,18?,21-/m0/s1
InChIKeyKZFDKINRISJFCO-APZTZJSISA-N
XLogP4.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]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-(2'-Aminobenzhydryloxy)tropane
CID 2143
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-phenylamine
CID 10501178
3-(2'-Aminobenzhydryloxy) tropane
CID 23615560
(1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10428089
(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10784187
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane
CID 11005660
4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline
CID 11113546
4-Ethoxy-3,3-dimethyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 2892952
(2R,4S)-4-(Benzhydryloxy)-2-isopropyl-1-phenylpiperidine
CID 504085
(2S,4S)-4-(Benzhydryloxy)-2-isopropyl-1-phenylpiperidine
CID 504086
(2R,4R)-4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 11288248
N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline
CID 138976033

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline?
The IUPAC name of 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline (CID 6603695) is 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline.
What is the SMILES notation for 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline?
The canonical SMILES for 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline is CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2.
What is the InChIKey of 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline?
The InChIKey is KZFDKINRISJFCO-APZTZJSISA-N. The full InChI is InChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3/t16-,17+,18?,21-/m0/s1.
What are the key properties of 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline?
2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline has a molecular weight of 322.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]aniline is sourced from PubChem (CID 6603695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).