2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C16H27N3O — CID 103189507

IUPAC2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(Cc1cccc2c1OCCN2)C(C)CN(C)C
InChIInChI=1S/C16H27N3O/c1-5-19(13(2)11-18(3)4)12-14-7-6-8-15-16(14)20-10-9-17-15/h6-8,13,17H,5,9-12H2,1-4H3
InChIKeyPRUMDZCIKVHRIE-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.26
Rot. Bonds6

About 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103189507) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103189507
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(Cc1cccc2c1OCCN2)C(C)CN(C)C
InChIInChI=1S/C16H27N3O/c1-5-19(13(2)11-18(3)4)12-14-7-6-8-15-16(14)20-10-9-17-15/h6-8,13,17H,5,9-12H2,1-4H3
InChIKeyPRUMDZCIKVHRIE-UHFFFAOYSA-N
XLogP2.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103189507) is 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(Cc1cccc2c1OCCN2)C(C)CN(C)C.
What is the InChIKey of 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is PRUMDZCIKVHRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-19(13(2)11-18(3)4)12-14-7-6-8-15-16(14)20-10-9-17-15/h6-8,13,17H,5,9-12H2,1-4H3.
What are the key properties of 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103189507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).