N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine

C14H20N2O2 — CID 103609074

IUPACN-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
SMILESCC(C)COCCCNc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2/c1-11(2)10-17-9-5-8-15-14-16-12-6-3-4-7-13(12)18-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,15,16)
InChIKeyGTBVQXKVNOYTII-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.30
Rot. Bonds7

About N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine

N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine (PubChem CID 103609074) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
PubChem CID103609074
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
SMILESCC(C)COCCCNc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2/c1-11(2)10-17-9-5-8-15-14-16-12-6-3-4-7-13(12)18-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,15,16)
InChIKeyGTBVQXKVNOYTII-UHFFFAOYSA-N
XLogP3.30
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine (CID 103609074) is N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine is CC(C)COCCCNc1nc2ccccc2o1.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine?
The InChIKey is GTBVQXKVNOYTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(2)10-17-9-5-8-15-14-16-12-6-3-4-7-13(12)18-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,15,16).
What are the key properties of N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine?
N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine has a molecular weight of 248.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 103609074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).