5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline

C18H20N2O — CID 40526857

IUPAC5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(C)c(N)c3)nc2c1
InChIInChI=1S/C18H20N2O/c1-4-11(2)13-7-8-17-16(10-13)20-18(21-17)14-6-5-12(3)15(19)9-14/h5-11H,4,19H2,1-3H3/t11-/m1/s1
InChIKeyQXMTZZDHFZAHRG-LLVKDONJSA-N
MW280.37 g/mol
LogP4.90
Rot. Bonds3

About 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline

5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline (PubChem CID 40526857) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
PubChem CID40526857
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(C)c(N)c3)nc2c1
InChIInChI=1S/C18H20N2O/c1-4-11(2)13-7-8-17-16(10-13)20-18(21-17)14-6-5-12(3)15(19)9-14/h5-11H,4,19H2,1-3H3/t11-/m1/s1
InChIKeyQXMTZZDHFZAHRG-LLVKDONJSA-N
XLogP4.90
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline
CID 960798
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 10266812
2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-benzoxazole
CID 17273976
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,4-dimethylbenzamide
CID 4529870
5-amino-2-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenol
CID 136689049
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
CID 40615869
1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
CID 168638504
N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 41330611
4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline
CID 143952795
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
CID 135938356
2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole
CID 91674215

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline?
The IUPAC name of 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline (CID 40526857) is 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline.
What is the SMILES notation for 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline?
The canonical SMILES for 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline is CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(N)c3)nc2c1.
What is the InChIKey of 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline?
The InChIKey is QXMTZZDHFZAHRG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-11(2)13-7-8-17-16(10-13)20-18(21-17)14-6-5-12(3)15(19)9-14/h5-11H,4,19H2,1-3H3/t11-/m1/s1.
What are the key properties of 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline?
5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline has a molecular weight of 280.37 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline is sourced from PubChem (CID 40526857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).