2-heptan-4-yl-1,3-benzoxazol-5-amine

C14H20N2O — CID 79022123

IUPAC2-heptan-4-yl-1,3-benzoxazol-5-amine
SMILESCCCC(CCC)c1nc2cc(N)ccc2o1
InChIInChI=1S/C14H20N2O/c1-3-5-10(6-4-2)14-16-12-9-11(15)7-8-13(12)17-14/h7-10H,3-6,15H2,1-2H3
InChIKeyUPTDABRCXGFCNQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP4.09
Rot. Bonds5

About 2-heptan-4-yl-1,3-benzoxazol-5-amine

2-heptan-4-yl-1,3-benzoxazol-5-amine (PubChem CID 79022123) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-heptan-4-yl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-heptan-4-yl-1,3-benzoxazol-5-amine
PubChem CID79022123
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-heptan-4-yl-1,3-benzoxazol-5-amine
SMILESCCCC(CCC)c1nc2cc(N)ccc2o1
InChIInChI=1S/C14H20N2O/c1-3-5-10(6-4-2)14-16-12-9-11(15)7-8-13(12)17-14/h7-10H,3-6,15H2,1-2H3
InChIKeyUPTDABRCXGFCNQ-UHFFFAOYSA-N
XLogP4.09
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 54.09
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-heptan-4-yl-1,3-benzoxazole
CID 71228130
(1S)-1-(5-amino-1,3-benzoxazol-2-yl)ethanol
CID 66263440
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
2-(5-chloro-1,3-benzoxazol-2-yl)butan-1-amine
CID 65221798
2-N-butan-2-yl-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79884734
2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972162
1-(5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 60918146
5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole
CID 144503892
2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972352
1-(6-fluoro-1,3-benzoxazol-2-yl)butan-1-amine
CID 63675606
2-(4-propylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890054
2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine
CID 107748465

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-heptan-4-yl-1,3-benzoxazol-5-amine (CID 79022123) is 2-heptan-4-yl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-heptan-4-yl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-heptan-4-yl-1,3-benzoxazol-5-amine is CCCC(CCC)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-heptan-4-yl-1,3-benzoxazol-5-amine?
The InChIKey is UPTDABRCXGFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-5-10(6-4-2)14-16-12-9-11(15)7-8-13(12)17-14/h7-10H,3-6,15H2,1-2H3.
What are the key properties of 2-heptan-4-yl-1,3-benzoxazol-5-amine?
2-heptan-4-yl-1,3-benzoxazol-5-amine has a molecular weight of 232.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79022123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).