2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine

C12H18N4O — CID 73355641

IUPAC2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
SMILESCN(C)CCCNc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H18N4O/c1-16(2)7-3-6-14-12-15-10-5-4-9(13)8-11(10)17-12/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyVNPDYZHXLWDDCC-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.77
Rot. Bonds5

About 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine

2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 73355641) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
PubChem CID73355641
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
SMILESCN(C)CCCNc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H18N4O/c1-16(2)7-3-6-14-12-15-10-5-4-9(13)8-11(10)17-12/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyVNPDYZHXLWDDCC-UHFFFAOYSA-N
XLogP1.77
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine (CID 73355641) is 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine is CN(C)CCCNc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is VNPDYZHXLWDDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-16(2)7-3-6-14-12-15-10-5-4-9(13)8-11(10)17-12/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 234.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 73355641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).