2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine

C16H25N3O — CID 79891209

IUPAC2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine
SMILESCCC(CC)N(CC(C)C)c1nc2cc(N)ccc2o1
InChIInChI=1S/C16H25N3O/c1-5-13(6-2)19(10-11(3)4)16-18-14-9-12(17)7-8-15(14)20-16/h7-9,11,13H,5-6,10,17H2,1-4H3
InChIKeyRTKCKLBITOVPJR-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.06
Rot. Bonds6

About 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine

2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine (PubChem CID 79891209) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine
PubChem CID79891209
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine
SMILESCCC(CC)N(CC(C)C)c1nc2cc(N)ccc2o1
InChIInChI=1S/C16H25N3O/c1-5-13(6-2)19(10-11(3)4)16-18-14-9-12(17)7-8-15(14)20-16/h7-9,11,13H,5-6,10,17H2,1-4H3
InChIKeyRTKCKLBITOVPJR-UHFFFAOYSA-N
XLogP4.06
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.06
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-butan-2-yl-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79884734
2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine
CID 79885359
2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890644
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79891032
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
CID 79885344
2-N-(2-ethoxyethyl)-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79891045
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890501
1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
CID 79890676
2-N-butan-2-yl-2-N-(2-methoxyethyl)-1,3-benzoxazole-2,6-diamine
CID 79893060
2-(difluoromethyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,4-diamine
CID 79483856
(1S)-1-(5-amino-1,3-benzoxazol-2-yl)ethanol
CID 66263440
2-heptan-4-yl-1,3-benzoxazol-5-amine
CID 79022123

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine (CID 79891209) is 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine is CCC(CC)N(CC(C)C)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine?
The InChIKey is RTKCKLBITOVPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-13(6-2)19(10-11(3)4)16-18-14-9-12(17)7-8-15(14)20-16/h7-9,11,13H,5-6,10,17H2,1-4H3.
What are the key properties of 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine?
2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine has a molecular weight of 275.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79891209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).