N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine

C12H17N3O — CID 116909296

IUPACN,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
SMILESCNC(c1ccc2oc(C)nc2c1)N(C)C
InChIInChI=1S/C12H17N3O/c1-8-14-10-7-9(5-6-11(10)16-8)12(13-2)15(3)4/h5-7,12-13H,1-4H3
InChIKeyYIVIFADHMHWWNY-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.92
Rot. Bonds3

About N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine

N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine (PubChem CID 116909296) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine.

Molecular Properties

Compound NameN,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
PubChem CID116909296
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
SMILESCNC(c1ccc2oc(C)nc2c1)N(C)C
InChIInChI=1S/C12H17N3O/c1-8-14-10-7-9(5-6-11(10)16-8)12(13-2)15(3)4/h5-7,12-13H,1-4H3
InChIKeyYIVIFADHMHWWNY-UHFFFAOYSA-N
XLogP1.92
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
2,2,2-trifluoro-N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 116914379
2-(methylamino)-2-(2-methyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 116954230
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116958064
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
CID 116939357
N'-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2-propan-2-ylpropane-1,3-diamine
CID 116945914
[3-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetan-3-yl]methanol
CID 116959513
N,N-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-1-pyrrolidin-3-ylmethanamine
CID 116906430

Frequently Asked Questions

What is the IUPAC name of N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine?
The IUPAC name of N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine (CID 116909296) is N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine.
What is the SMILES notation for N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine?
The canonical SMILES for N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine is CNC(c1ccc2oc(C)nc2c1)N(C)C.
What is the InChIKey of N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine?
The InChIKey is YIVIFADHMHWWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-14-10-7-9(5-6-11(10)16-8)12(13-2)15(3)4/h5-7,12-13H,1-4H3.
What are the key properties of N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine?
N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine has a molecular weight of 219.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine is sourced from PubChem (CID 116909296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).