2-heptan-4-yl-1,3-benzoxazole

C14H19NO — CID 71228130

IUPAC2-heptan-4-yl-1,3-benzoxazole
SMILESCCCC(CCC)c1nc2ccccc2o1
InChIInChI=1S/C14H19NO/c1-3-7-11(8-4-2)14-15-12-9-5-6-10-13(12)16-14/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyPTPQQKNCHREXKB-UHFFFAOYSA-N
MW217.31 g/mol
LogP4.51
Rot. Bonds5

About 2-heptan-4-yl-1,3-benzoxazole

2-heptan-4-yl-1,3-benzoxazole (PubChem CID 71228130) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-heptan-4-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-heptan-4-yl-1,3-benzoxazole
PubChem CID71228130
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-heptan-4-yl-1,3-benzoxazole
SMILESCCCC(CCC)c1nc2ccccc2o1
InChIInChI=1S/C14H19NO/c1-3-7-11(8-4-2)14-15-12-9-5-6-10-13(12)16-14/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyPTPQQKNCHREXKB-UHFFFAOYSA-N
XLogP4.51
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-heptan-4-yl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
2-heptan-4-yl-1,3-benzoxazol-5-amine
CID 79022123
2-(1-phenylbutan-2-yl)-1,3-benzoxazole
CID 166439592
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
1-(1,3-benzoxazol-2-yl)octyl-triethylsilane
CID 101481618
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
2-(dibromomethyl)-1,3-benzoxazole
CID 91619168
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
CID 68853918
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943
2-ethyl-1,3-benzoxazole
CID 23239
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-1,3-benzoxazole?
The IUPAC name of 2-heptan-4-yl-1,3-benzoxazole (CID 71228130) is 2-heptan-4-yl-1,3-benzoxazole.
What is the SMILES notation for 2-heptan-4-yl-1,3-benzoxazole?
The canonical SMILES for 2-heptan-4-yl-1,3-benzoxazole is CCCC(CCC)c1nc2ccccc2o1.
What is the InChIKey of 2-heptan-4-yl-1,3-benzoxazole?
The InChIKey is PTPQQKNCHREXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-7-11(8-4-2)14-15-12-9-5-6-10-13(12)16-14/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 2-heptan-4-yl-1,3-benzoxazole?
2-heptan-4-yl-1,3-benzoxazole has a molecular weight of 217.31 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-1,3-benzoxazole is sourced from PubChem (CID 71228130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).