N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine

C14H21N3O — CID 115251673

IUPACN'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
SMILESCCC(CN)CNCCc1ccc2ncoc2c1
InChIInChI=1S/C14H21N3O/c1-2-11(8-15)9-16-6-5-12-3-4-13-14(7-12)18-10-17-13/h3-4,7,10-11,16H,2,5-6,8-9,15H2,1H3
InChIKeyYPWAZELWBCNVGF-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.94
Rot. Bonds7

About N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine

N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine (PubChem CID 115251673) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
PubChem CID115251673
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
SMILESCCC(CN)CNCCc1ccc2ncoc2c1
InChIInChI=1S/C14H21N3O/c1-2-11(8-15)9-16-6-5-12-3-4-13-14(7-12)18-10-17-13/h3-4,7,10-11,16H,2,5-6,8-9,15H2,1H3
InChIKeyYPWAZELWBCNVGF-UHFFFAOYSA-N
XLogP1.94
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255151
2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
CID 115120857
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
2-(1,3-benzoxazol-6-ylmethyl)-N-methylbutan-1-amine
CID 116931858
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
CID 115121411
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
CID 115245921
2-(1,3-benzoxazol-5-yl)-N-ethylethanamine
CID 82490944
1,3-benzoxazol-6-ylmethanamine
CID 55219292
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214300
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115251675
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine?
The IUPAC name of N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine (CID 115251673) is N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine is CCC(CN)CNCCc1ccc2ncoc2c1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine?
The InChIKey is YPWAZELWBCNVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-11(8-15)9-16-6-5-12-3-4-13-14(7-12)18-10-17-13/h3-4,7,10-11,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine?
N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine has a molecular weight of 247.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine is sourced from PubChem (CID 115251673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).