1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane

C13H17NO — CID 84777463

IUPAC1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCOc1ccc(CC23CNCC2C3)cc1
InChIInChI=1S/C13H17NO/c1-15-12-4-2-10(3-5-12)6-13-7-11(13)8-14-9-13/h2-5,11,14H,6-9H2,1H3
InChIKeyGRGUXSCLOVQHRZ-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.85
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane

1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 84777463) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID84777463
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCOc1ccc(CC23CNCC2C3)cc1
InChIInChI=1S/C13H17NO/c1-15-12-4-2-10(3-5-12)6-13-7-11(13)8-14-9-13/h2-5,11,14H,6-9H2,1H3
InChIKeyGRGUXSCLOVQHRZ-UHFFFAOYSA-N
XLogP1.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane
CID 177443332
3-[(4-methoxyphenyl)methyl]azetidin-3-ol
CID 83685225
1-[(4-fluorophenyl)methyl]-3-azabicyclo[3.2.0]heptane
CID 84778581
1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84804235
2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine;hydrochloride
CID 71756717
4-(3-azabicyclo[3.2.0]heptan-1-ylmethyl)phenol
CID 84777454
4-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)phenol
CID 84734044
5-(4-methoxyphenyl)-3,3-dimethylpiperidine
CID 82285929
3-[(4-methoxyphenyl)methyl]azetidine
CID 16780470
1-[(2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84771998
1-(6-methoxynaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68950658
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane (CID 84777463) is 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane is COc1ccc(CC23CNCC2C3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is GRGUXSCLOVQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-12-4-2-10(3-5-12)6-13-7-11(13)8-14-9-13/h2-5,11,14H,6-9H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane?
1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 203.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 84777463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).