2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine

C14H21N3O — CID 79995285

IUPAC2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCCC(C)CN(C)Cc1nc2c(N)cccc2o1
InChIInChI=1S/C14H21N3O/c1-4-10(2)8-17(3)9-13-16-14-11(15)6-5-7-12(14)18-13/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyCCFFWZDKFSRQDY-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.89
Rot. Bonds5

About 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine

2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine (PubChem CID 79995285) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine
PubChem CID79995285
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCCC(C)CN(C)Cc1nc2c(N)cccc2o1
InChIInChI=1S/C14H21N3O/c1-4-10(2)8-17(3)9-13-16-14-11(15)6-5-7-12(14)18-13/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyCCFFWZDKFSRQDY-UHFFFAOYSA-N
XLogP2.89
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.89
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-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine (CID 79995285) is 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine is CCC(C)CN(C)Cc1nc2c(N)cccc2o1.
What is the InChIKey of 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is CCFFWZDKFSRQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-10(2)8-17(3)9-13-16-14-11(15)6-5-7-12(14)18-13/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine?
2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 247.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79995285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).