3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine

C18H21N3O — CID 175071327

IUPAC3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine
SMILESCC(C)[C@@H]1COC(c2ccccc2-c2cccc(N)c2N)=N1
InChIInChI=1S/C18H21N3O/c1-11(2)16-10-22-18(21-16)14-7-4-3-6-12(14)13-8-5-9-15(19)17(13)20/h3-9,11,16H,10,19-20H2,1-2H3/t16-/m0/s1
InChIKeyWZJPNCXUVDXCCZ-INIZCTEOSA-N
MW295.39 g/mol
LogP3.32
Rot. Bonds3

About 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine

3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine (PubChem CID 175071327) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine
PubChem CID175071327
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine
SMILESCC(C)[C@@H]1COC(c2ccccc2-c2cccc(N)c2N)=N1
InChIInChI=1S/C18H21N3O/c1-11(2)16-10-22-18(21-16)14-7-4-3-6-12(14)13-8-5-9-15(19)17(13)20/h3-9,11,16H,10,19-20H2,1-2H3/t16-/m0/s1
InChIKeyWZJPNCXUVDXCCZ-INIZCTEOSA-N
XLogP3.32
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine?
The IUPAC name of 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine (CID 175071327) is 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine?
The canonical SMILES for 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine is CC(C)[C@@H]1COC(c2ccccc2-c2cccc(N)c2N)=N1.
What is the InChIKey of 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine?
The InChIKey is WZJPNCXUVDXCCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O/c1-11(2)16-10-22-18(21-16)14-7-4-3-6-12(14)13-8-5-9-15(19)17(13)20/h3-9,11,16H,10,19-20H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine?
3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 175071327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).