N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine

C12H17N3O — CID 115205626

IUPACN-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
SMILESCCNCCNc1ccc2nc(C)oc2c1
InChIInChI=1S/C12H17N3O/c1-3-13-6-7-14-10-4-5-11-12(8-10)16-9(2)15-11/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyBBVASOVWNAMINL-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.16
Rot. Bonds5

About N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine

N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine (PubChem CID 115205626) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
PubChem CID115205626
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
SMILESCCNCCNc1ccc2nc(C)oc2c1
InChIInChI=1S/C12H17N3O/c1-3-13-6-7-14-10-4-5-11-12(8-10)16-9(2)15-11/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyBBVASOVWNAMINL-UHFFFAOYSA-N
XLogP2.16
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.16
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-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764
N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 115197129
N-(hydrazinylmethyl)-2-methyl-1,3-benzoxazol-6-amine
CID 115260505
[(2-methyl-1,3-benzoxazol-6-yl)amino]methanol
CID 115228727
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
CID 115205939
2-methyl-N-(2-piperazin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 115230297
2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]propan-1-ol
CID 115120319
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
2-methyl-N-(2-piperidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115211282
N'-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 116934938
N-cyclopropyl-2-methyl-1,3-benzoxazol-6-amine
CID 83483514

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine (CID 115205626) is N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine is CCNCCNc1ccc2nc(C)oc2c1.
What is the InChIKey of N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine?
The InChIKey is BBVASOVWNAMINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-13-6-7-14-10-4-5-11-12(8-10)16-9(2)15-11/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine?
N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine has a molecular weight of 219.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 115205626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).