2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine

C13H19N3O — CID 79995073

IUPAC2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCCN(Cc1nc2c(N)cccc2o1)C(C)C
InChIInChI=1S/C13H19N3O/c1-4-16(9(2)3)8-12-15-13-10(14)6-5-7-11(13)17-12/h5-7,9H,4,8,14H2,1-3H3
InChIKeyORJCJNUISZWWMJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.64
Rot. Bonds4

About 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine

2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine (PubChem CID 79995073) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine
PubChem CID79995073
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCCN(Cc1nc2c(N)cccc2o1)C(C)C
InChIInChI=1S/C13H19N3O/c1-4-16(9(2)3)8-12-15-13-10(14)6-5-7-11(13)17-12/h5-7,9H,4,8,14H2,1-3H3
InChIKeyORJCJNUISZWWMJ-UHFFFAOYSA-N
XLogP2.64
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766
2-[[butan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996230
2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79995285
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
CID 79999246
2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79995484
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 113475509
2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine
CID 79994596
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 79994775
2-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996145
2-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994779
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-methylpropyl)amino]acetamide
CID 79996065
2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-1,3-benzoxazol-4-amine
CID 79999662

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine (CID 79995073) is 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine is CCN(Cc1nc2c(N)cccc2o1)C(C)C.
What is the InChIKey of 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is ORJCJNUISZWWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-16(9(2)3)8-12-15-13-10(14)6-5-7-11(13)17-12/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine?
2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 233.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79995073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).