2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine

C13H17N3O — CID 79893302

IUPAC2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
SMILESCN(CC1CCC1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H17N3O/c1-16(8-9-3-2-4-9)13-15-11-6-5-10(14)7-12(11)17-13/h5-7,9H,2-4,8,14H2,1H3
InChIKeyOGAJVNAZKMIDAY-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.65
Rot. Bonds3

About 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine

2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine (PubChem CID 79893302) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
PubChem CID79893302
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
SMILESCN(CC1CCC1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H17N3O/c1-16(8-9-3-2-4-9)13-15-11-6-5-10(14)7-12(11)17-13/h5-7,9H,2-4,8,14H2,1H3
InChIKeyOGAJVNAZKMIDAY-UHFFFAOYSA-N
XLogP2.65
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.65
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-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79892463
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890340
2-N-methyl-2-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893343
2-N-cyclopropyl-2-N-(cyclopropylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893019
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
2-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 105414159
1-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]propan-2-ol
CID 79892783
2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride
CID 68773535
2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589
2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890561
2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
CID 79892602
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893044

Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine (CID 79893302) is 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine is CN(CC1CCC1)c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine?
The InChIKey is OGAJVNAZKMIDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16(8-9-3-2-4-9)13-15-11-6-5-10(14)7-12(11)17-13/h5-7,9H,2-4,8,14H2,1H3.
What are the key properties of 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine?
2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine has a molecular weight of 231.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79893302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).