N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine

C12H17N3O — CID 115205865

IUPACN'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O/c1-2-13-5-6-14-8-10-3-4-11-12(7-10)16-9-15-11/h3-4,7,9,13-14H,2,5-6,8H2,1H3
InChIKeyKQFRTTYIIJMZFS-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.53
Rot. Bonds6

About N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine

N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine (PubChem CID 115205865) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
PubChem CID115205865
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1ccc2ncoc2c1
InChIInChI=1S/C12H17N3O/c1-2-13-5-6-14-8-10-3-4-11-12(7-10)16-9-15-11/h3-4,7,9,13-14H,2,5-6,8H2,1H3
InChIKeyKQFRTTYIIJMZFS-UHFFFAOYSA-N
XLogP1.53
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.53
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-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
2-(1,3-benzoxazol-5-yl)-N-ethylethanamine
CID 82490944
4-N-(1,3-benzoxazol-6-ylmethyl)-6-N-ethylpyrimidine-4,6-diamine
CID 115265690
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
N-(1,3-benzoxazol-6-ylmethyl)butanamide
CID 110784925
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700
N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine
CID 115210326
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
CID 115121411

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine (CID 115205865) is N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine is CCNCCNCc1ccc2ncoc2c1.
What is the InChIKey of N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine?
The InChIKey is KQFRTTYIIJMZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-13-5-6-14-8-10-3-4-11-12(7-10)16-9-15-11/h3-4,7,9,13-14H,2,5-6,8H2,1H3.
What are the key properties of N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine?
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine has a molecular weight of 219.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine is sourced from PubChem (CID 115205865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).