2-(1-phenylbutan-2-yl)-1,3-benzoxazole

C17H17NO — CID 166439592

IUPAC2-(1-phenylbutan-2-yl)-1,3-benzoxazole
SMILESCCC(Cc1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C17H17NO/c1-2-14(12-13-8-4-3-5-9-13)17-18-15-10-6-7-11-16(15)19-17/h3-11,14H,2,12H2,1H3
InChIKeyTXORRFCEABWDHL-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.56
Rot. Bonds4

About 2-(1-phenylbutan-2-yl)-1,3-benzoxazole

2-(1-phenylbutan-2-yl)-1,3-benzoxazole (PubChem CID 166439592) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-phenylbutan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-phenylbutan-2-yl)-1,3-benzoxazole
PubChem CID166439592
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-(1-phenylbutan-2-yl)-1,3-benzoxazole
SMILESCCC(Cc1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C17H17NO/c1-2-14(12-13-8-4-3-5-9-13)17-18-15-10-6-7-11-16(15)19-17/h3-11,14H,2,12H2,1H3
InChIKeyTXORRFCEABWDHL-UHFFFAOYSA-N
XLogP4.56
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-heptan-4-yl-1,3-benzoxazole
CID 71228130
N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide
CID 126816953
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
1-(5-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 54936860
2-(dibromomethyl)-1,3-benzoxazole
CID 91619168
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
2-(1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 55129005
1-(6-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 43436695
2-[2-amino-2-(1,3-benzoxazol-2-yl)ethyl]phenol
CID 174575331
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylbutan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1-phenylbutan-2-yl)-1,3-benzoxazole (CID 166439592) is 2-(1-phenylbutan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-phenylbutan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1-phenylbutan-2-yl)-1,3-benzoxazole is CCC(Cc1ccccc1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1-phenylbutan-2-yl)-1,3-benzoxazole?
The InChIKey is TXORRFCEABWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-14(12-13-8-4-3-5-9-13)17-18-15-10-6-7-11-16(15)19-17/h3-11,14H,2,12H2,1H3.
What are the key properties of 2-(1-phenylbutan-2-yl)-1,3-benzoxazole?
2-(1-phenylbutan-2-yl)-1,3-benzoxazole has a molecular weight of 251.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylbutan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 166439592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).