N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline

C12H15NO — CID 131162914

IUPACN-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline
SMILESc1ccc(NCC2C3COCC23)cc1
InChIInChI=1S/C12H15NO/c1-2-4-9(5-3-1)13-6-10-11-7-14-8-12(10)11/h1-5,10-13H,6-8H2
InChIKeyACKTUNRCJVWSLE-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.99
Rot. Bonds3

About N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline

N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline (PubChem CID 131162914) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline.

Molecular Properties

Compound NameN-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline
PubChem CID131162914
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC NameN-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline
SMILESc1ccc(NCC2C3COCC23)cc1
InChIInChI=1S/C12H15NO/c1-2-4-9(5-3-1)13-6-10-11-7-14-8-12(10)11/h1-5,10-13H,6-8H2
InChIKeyACKTUNRCJVWSLE-UHFFFAOYSA-N
XLogP1.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[[4-(anilinomethyl)cyclohexyl]methyl]aniline;ethane;methanol
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CID 7007154
4-(anilinomethyl)-3-phenyloxolan-2-one
CID 70007773
1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine
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N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
(E)-N,N'-diphenylbut-2-ene-1,4-diamine
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(3S,4R)-4-anilinooxolan-3-ol
CID 93383619
N-(oxetan-3-ylsulfanyl)aniline
CID 168724898

Frequently Asked Questions

What is the IUPAC name of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline?
The IUPAC name of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline (CID 131162914) is N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline.
What is the SMILES notation for N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline?
The canonical SMILES for N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline is c1ccc(NCC2C3COCC23)cc1.
What is the InChIKey of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline?
The InChIKey is ACKTUNRCJVWSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-9(5-3-1)13-6-10-11-7-14-8-12(10)11/h1-5,10-13H,6-8H2.
What are the key properties of N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline?
N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline has a molecular weight of 189.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)aniline is sourced from PubChem (CID 131162914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).