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

C17H19N3O — CID 79882308

IUPAC2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESCN(CCCc1ccccc1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C17H19N3O/c1-20(11-5-8-13-6-3-2-4-7-13)17-19-15-10-9-14(18)12-16(15)21-17/h2-4,6-7,9-10,12H,5,8,11,18H2,1H3
InChIKeyZGDHMXXYGBUTHP-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.48
Rot. Bonds5

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

2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79882308) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79882308
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESCN(CCCc1ccccc1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C17H19N3O/c1-20(11-5-8-13-6-3-2-4-7-13)17-19-15-10-9-14(18)12-16(15)21-17/h2-4,6-7,9-10,12H,5,8,11,18H2,1H3
InChIKeyZGDHMXXYGBUTHP-UHFFFAOYSA-N
XLogP3.48
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.48
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-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
CID 79892602
1-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]propan-2-ol
CID 79892783
2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890561
4-N-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 28894846
2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79893302
2-[benzyl(methyl)amino]-1,3-benzoxazol-6-ol
CID 156778570
2-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 105414159
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79892463
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893044
2-benzyl-1,3-benzoxazol-6-amine
CID 39112088
2-N-methyl-2-N-(3-methylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79893294
3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
CID 114333894

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine (CID 79882308) is 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine is CN(CCCc1ccccc1)c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is ZGDHMXXYGBUTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-20(11-5-8-13-6-3-2-4-7-13)17-19-15-10-9-14(18)12-16(15)21-17/h2-4,6-7,9-10,12H,5,8,11,18H2,1H3.
What are the key properties of 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine?
2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79882308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).