2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine

C16H17N3O — CID 79964128

IUPAC2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
SMILESCN(Cc1ccccc1)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C16H17N3O/c1-19(10-12-5-3-2-4-6-12)11-16-18-14-9-13(17)7-8-15(14)20-16/h2-9H,10-11,17H2,1H3
InChIKeyDPSYWBSSYZYLFF-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.04
Rot. Bonds4

About 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine

2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine (PubChem CID 79964128) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
PubChem CID79964128
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
SMILESCN(Cc1ccccc1)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C16H17N3O/c1-19(10-12-5-3-2-4-6-12)11-16-18-14-9-13(17)7-8-15(14)20-16/h2-9H,10-11,17H2,1H3
InChIKeyDPSYWBSSYZYLFF-UHFFFAOYSA-N
XLogP3.04
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.04
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-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine (CID 79964128) is 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine is CN(Cc1ccccc1)Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine?
The InChIKey is DPSYWBSSYZYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19(10-12-5-3-2-4-6-12)11-16-18-14-9-13(17)7-8-15(14)20-16/h2-9H,10-11,17H2,1H3.
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine?
2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine has a molecular weight of 267.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).