1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol

C20H23ClN2O2 — CID 168638504

IUPAC1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
SMILESCCC(C)c1ccc2oc(-c3ccc(NCC(O)CCl)cc3)nc2c1
InChIInChI=1S/C20H23ClN2O2/c1-3-13(2)15-6-9-19-18(10-15)23-20(25-19)14-4-7-16(8-5-14)22-12-17(24)11-21/h4-10,13,17,22,24H,3,11-12H2,1-2H3
InChIKeyXKDHJJXHBVZBBC-UHFFFAOYSA-N
MW358.87 g/mol
LogP5.02
Rot. Bonds7

About 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol

1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol (PubChem CID 168638504) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
PubChem CID168638504
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
SMILESCCC(C)c1ccc2oc(-c3ccc(NCC(O)CCl)cc3)nc2c1
InChIInChI=1S/C20H23ClN2O2/c1-3-13(2)15-6-9-19-18(10-15)23-20(25-19)14-4-7-16(8-5-14)22-12-17(24)11-21/h4-10,13,17,22,24H,3,11-12H2,1-2H3
InChIKeyXKDHJJXHBVZBBC-UHFFFAOYSA-N
XLogP5.02
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
CID 168638675
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 28866087
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40862933
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168595682
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3610006
5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
CID 40526857
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347
N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide
CID 28866108

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol (CID 168638504) is 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol is CCC(C)c1ccc2oc(-c3ccc(NCC(O)CCl)cc3)nc2c1.
What is the InChIKey of 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol?
The InChIKey is XKDHJJXHBVZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-3-13(2)15-6-9-19-18(10-15)23-20(25-19)14-4-7-16(8-5-14)22-12-17(24)11-21/h4-10,13,17,22,24H,3,11-12H2,1-2H3.
What are the key properties of 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol?
1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol has a molecular weight of 358.87 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168638504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).