(1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine

C17H21N3O — CID 176940655

IUPAC(1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine
SMILESCc1coc(-c2cc(NN3CC4CC[C@H]3C4)ccc2C)n1
InChIInChI=1S/C17H21N3O/c1-11-3-5-14(8-16(11)17-18-12(2)10-21-17)19-20-9-13-4-6-15(20)7-13/h3,5,8,10,13,15,19H,4,6-7,9H2,1-2H3/t13?,15-/m0/s1
InChIKeyIKNGHNTZBUQAOR-WUJWULDRSA-N
MW283.38 g/mol
LogP3.77
Rot. Bonds3

About (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine

(1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 176940655) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine
PubChem CID176940655
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine
SMILESCc1coc(-c2cc(NN3CC4CC[C@H]3C4)ccc2C)n1
InChIInChI=1S/C17H21N3O/c1-11-3-5-14(8-16(11)17-18-12(2)10-21-17)19-20-9-13-4-6-15(20)7-13/h3,5,8,10,13,15,19H,4,6-7,9H2,1-2H3/t13?,15-/m0/s1
InChIKeyIKNGHNTZBUQAOR-WUJWULDRSA-N
XLogP3.77
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine (CID 176940655) is (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine is Cc1coc(-c2cc(NN3CC4CC[C@H]3C4)ccc2C)n1.
What is the InChIKey of (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is IKNGHNTZBUQAOR-WUJWULDRSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-3-5-14(8-16(11)17-18-12(2)10-21-17)19-20-9-13-4-6-15(20)7-13/h3,5,8,10,13,15,19H,4,6-7,9H2,1-2H3/t13?,15-/m0/s1.
What are the key properties of (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine?
(1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 283.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-2-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 176940655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).