2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine

C15H23N3O — CID 79995397

IUPAC2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCCC(C)CN(CC)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C15H23N3O/c1-4-11(3)9-18(5-2)10-15-17-13-7-6-12(16)8-14(13)19-15/h6-8,11H,4-5,9-10,16H2,1-3H3
InChIKeyXWPAHSYUSBDKPS-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.28
Rot. Bonds6

About 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine

2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine (PubChem CID 79995397) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine
PubChem CID79995397
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCCC(C)CN(CC)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C15H23N3O/c1-4-11(3)9-18(5-2)10-15-17-13-7-6-12(16)8-14(13)19-15/h6-8,11H,4-5,9-10,16H2,1-3H3
InChIKeyXWPAHSYUSBDKPS-UHFFFAOYSA-N
XLogP3.28
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine (CID 79995397) is 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine is CCC(C)CN(CC)Cc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine?
The InChIKey is XWPAHSYUSBDKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-11(3)9-18(5-2)10-15-17-13-7-6-12(16)8-14(13)19-15/h6-8,11H,4-5,9-10,16H2,1-3H3.
What are the key properties of 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine?
2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine has a molecular weight of 261.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79995397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).