2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline

C18H19ClN2O — CID 960798

IUPAC2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline
SMILESCCC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1
InChIInChI=1S/C18H19ClN2O/c1-3-4-11(2)12-6-8-17-16(10-12)21-18(22-17)13-5-7-14(19)15(20)9-13/h5-11H,3-4,20H2,1-2H3/t11-/m1/s1
InChIKeyOHVCETYPKFZZFI-LLVKDONJSA-N
MW314.82 g/mol
LogP5.63
Rot. Bonds4

About 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline

2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline (PubChem CID 960798) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline
PubChem CID960798
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline
SMILESCCC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1
InChIInChI=1S/C18H19ClN2O/c1-3-4-11(2)12-6-8-17-16(10-12)21-18(22-17)13-5-7-14(19)15(20)9-13/h5-11H,3-4,20H2,1-2H3/t11-/m1/s1
InChIKeyOHVCETYPKFZZFI-LLVKDONJSA-N
XLogP5.63
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.82
LogP ≤ 55.63
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

5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
CID 40526857
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
2-chloro-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)aniline
CID 28692665
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide
CID 4175416
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide
CID 4691851
2-chloro-4-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50874432
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 4680638
[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate
CID 132569968
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide
CID 3923303
[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanol
CID 82357851
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-chlorophenyl]-5-chloronaphthalene-1-carboxamide
CID 4566703

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline?
The IUPAC name of 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline (CID 960798) is 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline is CCC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1.
What is the InChIKey of 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline?
The InChIKey is OHVCETYPKFZZFI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-3-4-11(2)12-6-8-17-16(10-12)21-18(22-17)13-5-7-14(19)15(20)9-13/h5-11H,3-4,20H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline?
2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline has a molecular weight of 314.82 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline is sourced from PubChem (CID 960798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).