N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine

C10H13N3O — CID 116939357

IUPACN'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
SMILESCNC(N)c1ccc2nc(C)oc2c1
InChIInChI=1S/C10H13N3O/c1-6-13-8-4-3-7(10(11)12-2)5-9(8)14-6/h3-5,10,12H,11H2,1-2H3
InChIKeyKVRFLEDVYXEMPC-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.31
Rot. Bonds2

About N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine

N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine (PubChem CID 116939357) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine.

Molecular Properties

Compound NameN'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
PubChem CID116939357
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC NameN'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
SMILESCNC(N)c1ccc2nc(C)oc2c1
InChIInChI=1S/C10H13N3O/c1-6-13-8-4-3-7(10(11)12-2)5-9(8)14-6/h3-5,10,12H,11H2,1-2H3
InChIKeyKVRFLEDVYXEMPC-UHFFFAOYSA-N
XLogP1.31
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116933909
1-(methylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 116955902
N-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116949342
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
1-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-ol
CID 116942135
N'-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 116934938
N,N'-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116948599
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937388
2-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116945511
2-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 117282404

Frequently Asked Questions

What is the IUPAC name of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine?
The IUPAC name of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine (CID 116939357) is N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine.
What is the SMILES notation for N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine?
The canonical SMILES for N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine is CNC(N)c1ccc2nc(C)oc2c1.
What is the InChIKey of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine?
The InChIKey is KVRFLEDVYXEMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-6-13-8-4-3-7(10(11)12-2)5-9(8)14-6/h3-5,10,12H,11H2,1-2H3.
What are the key properties of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine?
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine has a molecular weight of 191.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine is sourced from PubChem (CID 116939357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).