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

C17H29N5O — CID 118706192

IUPAC2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
SMILESCN(C)CCCNc1ccc2nc(NCCCN(C)C)oc2c1
InChIInChI=1S/C17H29N5O/c1-21(2)11-5-9-18-14-7-8-15-16(13-14)23-17(20-15)19-10-6-12-22(3)4/h7-8,13,18H,5-6,9-12H2,1-4H3,(H,19,20)
InChIKeyZCLZXWDIKNFHKI-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.56
Rot. Bonds10

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

2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 118706192) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
PubChem CID118706192
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine
SMILESCN(C)CCCNc1ccc2nc(NCCCN(C)C)oc2c1
InChIInChI=1S/C17H29N5O/c1-21(2)11-5-9-18-14-7-8-15-16(13-14)23-17(20-15)19-10-6-12-22(3)4/h7-8,13,18H,5-6,9-12H2,1-4H3,(H,19,20)
InChIKeyZCLZXWDIKNFHKI-UHFFFAOYSA-N
XLogP2.56
TPSA56.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine (CID 118706192) is 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine is CN(C)CCCNc1ccc2nc(NCCCN(C)C)oc2c1.
What is the InChIKey of 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is ZCLZXWDIKNFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-21(2)11-5-9-18-14-7-8-15-16(13-14)23-17(20-15)19-10-6-12-22(3)4/h7-8,13,18H,5-6,9-12H2,1-4H3,(H,19,20).
What are the key properties of 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine?
2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 319.45 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[3-(dimethylamino)propyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 118706192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).