N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine

C13H19N3O — CID 116933909

IUPACN'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
SMILESCNCCCC(N)c1ccc2nc(C)oc2c1
InChIInChI=1S/C13H19N3O/c1-9-16-12-6-5-10(8-13(12)17-9)11(14)4-3-7-15-2/h5-6,8,11,15H,3-4,7,14H2,1-2H3
InChIKeyULUWHAIWWQEBST-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.14
Rot. Bonds5

About N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine

N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine (PubChem CID 116933909) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
PubChem CID116933909
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
SMILESCNCCCC(N)c1ccc2nc(C)oc2c1
InChIInChI=1S/C13H19N3O/c1-9-16-12-6-5-10(8-13(12)17-9)11(14)4-3-7-15-2/h5-6,8,11,15H,3-4,7,14H2,1-2H3
InChIKeyULUWHAIWWQEBST-UHFFFAOYSA-N
XLogP2.14
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116948599
3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
CID 116939357
N'-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 116934938
N-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116949342
1-(1,3-benzoxazol-6-yl)-N'-methylpropane-1,3-diamine
CID 116932975
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine
CID 116853340
1-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-ol
CID 116942135
2-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116945511
3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937388

Frequently Asked Questions

What is the IUPAC name of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine?
The IUPAC name of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine (CID 116933909) is N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine.
What is the SMILES notation for N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine?
The canonical SMILES for N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine is CNCCCC(N)c1ccc2nc(C)oc2c1.
What is the InChIKey of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine?
The InChIKey is ULUWHAIWWQEBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-16-12-6-5-10(8-13(12)17-9)11(14)4-3-7-15-2/h5-6,8,11,15H,3-4,7,14H2,1-2H3.
What are the key properties of N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine?
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine has a molecular weight of 233.31 g/mol, XLogP of 2.14, 5 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)butane-1,4-diamine is sourced from PubChem (CID 116933909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).