cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine

C13H17N3O — CID 93454080

IUPACcis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine
SMILESN[C@H]1CCCC[C@H]1Nc1nc2ccccc2o1
InChIInChI=1S/C13H17N3O/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h3-4,7-10H,1-2,5-6,14H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyQHGLMZUHWWWMIY-VHSXEESVSA-N
MW231.30 g/mol
LogP2.51
Rot. Bonds2

About cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine

cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine (PubChem CID 93454080) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine
PubChem CID93454080
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Namecis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine
SMILESN[C@H]1CCCC[C@H]1Nc1nc2ccccc2o1
InChIInChI=1S/C13H17N3O/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h3-4,7-10H,1-2,5-6,14H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyQHGLMZUHWWWMIY-VHSXEESVSA-N
XLogP2.51
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine (CID 93454080) is cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine is N[C@H]1CCCC[C@H]1Nc1nc2ccccc2o1.
What is the InChIKey of cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine?
The InChIKey is QHGLMZUHWWWMIY-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17N3O/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h3-4,7-10H,1-2,5-6,14H2,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine?
cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine has a molecular weight of 231.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-(1,3-benzoxazol-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 93454080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).