[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol

C18H28N2O2 — CID 152937491

IUPAC[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol
SMILESCc1ccccc1OCC(C)(C)NC(O)C1[C@H]2CN(C)C[C@@H]12
InChIInChI=1S/C18H28N2O2/c1-12-7-5-6-8-15(12)22-11-18(2,3)19-17(21)16-13-9-20(4)10-14(13)16/h5-8,13-14,16-17,19,21H,9-11H2,1-4H3/t13-,14+,16?,17?
InChIKeyUMDPIRYSPFJXOV-CBHXASLJSA-N
MW304.43 g/mol
LogP1.87
Rot. Bonds6

About [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol

[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol (PubChem CID 152937491) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol.

Molecular Properties

Compound Name[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol
PubChem CID152937491
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol
SMILESCc1ccccc1OCC(C)(C)NC(O)C1[C@H]2CN(C)C[C@@H]12
InChIInChI=1S/C18H28N2O2/c1-12-7-5-6-8-15(12)22-11-18(2,3)19-17(21)16-13-9-20(4)10-14(13)16/h5-8,13-14,16-17,19,21H,9-11H2,1-4H3/t13-,14+,16?,17?
InChIKeyUMDPIRYSPFJXOV-CBHXASLJSA-N
XLogP1.87
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-1-(2-methylphenoxy)propan-2-amine
CID 82125739
2-methyl-3-(2-methylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64802104
ethane;2-methyl-1-(2-methylphenoxy)propan-2-ol
CID 177208153
1-methyl-2-(2,2,3,3-tetramethylbutoxy)benzene
CID 158477998
1-(2-methylphenoxy)-3-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 60900276
2-(2-methylphenoxy)-1-(1-methylpyrrolidin-3-yl)ethanol
CID 117237280
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
(3R)-1-[2-hydroxy-3-(2-methylphenoxy)propyl]pyrrolidin-3-ol
CID 111101940
2-(2-methylphenoxy)-N-(4-methylpiperazin-1-yl)acetamide
CID 891918
2-amino-2-cyclopropyl-3-(2-methylphenoxy)propan-1-ol
CID 64803341
1-[1-[3-(2-methylphenoxy)propyl]pyrrolidin-3-yl]ethanol
CID 110020455

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol?
The IUPAC name of [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol (CID 152937491) is [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol.
What is the SMILES notation for [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol?
The canonical SMILES for [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol is Cc1ccccc1OCC(C)(C)NC(O)C1[C@H]2CN(C)C[C@@H]12.
What is the InChIKey of [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol?
The InChIKey is UMDPIRYSPFJXOV-CBHXASLJSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12-7-5-6-8-15(12)22-11-18(2,3)19-17(21)16-13-9-20(4)10-14(13)16/h5-8,13-14,16-17,19,21H,9-11H2,1-4H3/t13-,14+,16?,17?.
What are the key properties of [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol?
[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol has a molecular weight of 304.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-[[2-methyl-1-(2-methylphenoxy)propan-2-yl]amino]methanol is sourced from PubChem (CID 152937491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).