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

C16H27N3O — CID 102994290

IUPACN'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)Cc1cccc2c1OCCN2
InChIInChI=1S/C16H27N3O/c1-4-19(11-6-10-18(2)3)13-14-7-5-8-15-16(14)20-12-9-17-15/h5,7-8,17H,4,6,9-13H2,1-3H3
InChIKeyIJNVSSJLNZHJCO-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.26
Rot. Bonds7

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

N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102994290) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102994290
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)Cc1cccc2c1OCCN2
InChIInChI=1S/C16H27N3O/c1-4-19(11-6-10-18(2)3)13-14-7-5-8-15-16(14)20-12-9-17-15/h5,7-8,17H,4,6,9-13H2,1-3H3
InChIKeyIJNVSSJLNZHJCO-UHFFFAOYSA-N
XLogP2.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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 N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102994290) is N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)Cc1cccc2c1OCCN2.
What is the InChIKey of N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is IJNVSSJLNZHJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-19(11-6-10-18(2)3)13-14-7-5-8-15-16(14)20-12-9-17-15/h5,7-8,17H,4,6,9-13H2,1-3H3.
What are the key properties of N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-1,4-benzoxazin-8-ylmethyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102994290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).