2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine

C15H21N3O — CID 79892955

IUPAC2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCC1(C)C(CNc2nc3c(N)cccc3o2)C1(C)C
InChIInChI=1S/C15H21N3O/c1-14(2)11(15(14,3)4)8-17-13-18-12-9(16)6-5-7-10(12)19-13/h5-7,11H,8,16H2,1-4H3,(H,17,18)
InChIKeyHVVMBPKLGBMCTI-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.50
Rot. Bonds3

About 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine

2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79892955) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79892955
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCC1(C)C(CNc2nc3c(N)cccc3o2)C1(C)C
InChIInChI=1S/C15H21N3O/c1-14(2)11(15(14,3)4)8-17-13-18-12-9(16)6-5-7-10(12)19-13/h5-7,11H,8,16H2,1-4H3,(H,17,18)
InChIKeyHVVMBPKLGBMCTI-UHFFFAOYSA-N
XLogP3.50
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine (CID 79892955) is 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine is CC1(C)C(CNc2nc3c(N)cccc3o2)C1(C)C.
What is the InChIKey of 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is HVVMBPKLGBMCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-14(2)11(15(14,3)4)8-17-13-18-12-9(16)6-5-7-10(12)19-13/h5-7,11H,8,16H2,1-4H3,(H,17,18).
What are the key properties of 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine?
2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine has a molecular weight of 259.35 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).