1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine

C12H17N3O — CID 83837208

IUPAC1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine
SMILESCc1ccc2c(N(C)CC(C)N)noc2c1
InChIInChI=1S/C12H17N3O/c1-8-4-5-10-11(6-8)16-14-12(10)15(3)7-9(2)13/h4-6,9H,7,13H2,1-3H3
InChIKeyVOGJGCCPGLHJLL-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.92
Rot. Bonds3

About 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine

1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine (PubChem CID 83837208) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine
PubChem CID83837208
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine
SMILESCc1ccc2c(N(C)CC(C)N)noc2c1
InChIInChI=1S/C12H17N3O/c1-8-4-5-10-11(6-8)16-14-12(10)15(3)7-9(2)13/h4-6,9H,7,13H2,1-3H3
InChIKeyVOGJGCCPGLHJLL-UHFFFAOYSA-N
XLogP1.92
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine (CID 83837208) is 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine is Cc1ccc2c(N(C)CC(C)N)noc2c1.
What is the InChIKey of 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine?
The InChIKey is VOGJGCCPGLHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-4-5-10-11(6-8)16-14-12(10)15(3)7-9(2)13/h4-6,9H,7,13H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine?
1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine has a molecular weight of 219.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine is sourced from PubChem (CID 83837208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).