N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine

C14H17N3O — CID 134495722

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine
SMILESc1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C14H17N3O/c1-2-4-13-11(3-1)14(16-18-13)15-12-9-17-7-5-10(12)6-8-17/h1-4,10,12H,5-9H2,(H,15,16)/t12-/m1/s1
InChIKeyXSLYDNDTJBUTKV-GFCCVEGCSA-N
MW243.31 g/mol
LogP2.33
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine (PubChem CID 134495722) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine
PubChem CID134495722
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine
SMILESc1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C14H17N3O/c1-2-4-13-11(3-1)14(16-18-13)15-12-9-17-7-5-10(12)6-8-17/h1-4,10,12H,5-9H2,(H,15,16)/t12-/m1/s1
InChIKeyXSLYDNDTJBUTKV-GFCCVEGCSA-N
XLogP2.33
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine 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

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride
CID 134495757
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine
CID 134495723
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride
CID 134495890
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride
CID 140871503
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-benzoxazol-3-amine
CID 134495827
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-benzoxazol-3-amine;hydrochloride
CID 134495882
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-fluoro-7-methoxy-1,2-benzoxazol-3-amine
CID 134495801
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 134495895
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride
CID 134495718
5-(1-azabicyclo[2.2.2]octan-3-ylamino)naphthalen-1-ol
CID 43743060
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 134495749
N-(3,3-dimethylcyclohexyl)-1,2-benzoxazol-3-amine
CID 114265543

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine (CID 134495722) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine is c1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine?
The InChIKey is XSLYDNDTJBUTKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-4-13-11(3-1)14(16-18-13)15-12-9-17-7-5-10(12)6-8-17/h1-4,10,12H,5-9H2,(H,15,16)/t12-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine has a molecular weight of 243.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134495722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).