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

C14H21N3O — CID 115206591

IUPACN-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNCCc1ccc2ncoc2c1
InChIInChI=1S/C14H21N3O/c1-11(2)16-8-7-15-6-5-12-3-4-13-14(9-12)18-10-17-13/h3-4,9-11,15-16H,5-8H2,1-2H3
InChIKeyIARDFHJPSPUKRB-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.96
Rot. Bonds7

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

N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 115206591) 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]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID115206591
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNCCc1ccc2ncoc2c1
InChIInChI=1S/C14H21N3O/c1-11(2)16-8-7-15-6-5-12-3-4-13-14(9-12)18-10-17-13/h3-4,9-11,15-16H,5-8H2,1-2H3
InChIKeyIARDFHJPSPUKRB-UHFFFAOYSA-N
XLogP1.96
TPSA50.09 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 ≤ 51.96
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-ethylpropane-1,3-diamine
CID 115251673
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'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylbutanamide
CID 110790910
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
N'-(1,3-benzoxazol-6-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206397
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
CID 115245921
2-(1,3-benzoxazol-5-yl)-N-ethylethanamine
CID 82490944
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214300
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine (CID 115206591) is N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine is CC(C)NCCNCCc1ccc2ncoc2c1.
What is the InChIKey of N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is IARDFHJPSPUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(2)16-8-7-15-6-5-12-3-4-13-14(9-12)18-10-17-13/h3-4,9-11,15-16H,5-8H2,1-2H3.
What are the key properties of N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine?
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 247.34 g/mol, XLogP of 1.96, 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]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 115206591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).