N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine

C12H17N3O — CID 115227219

IUPACN-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
SMILESCNCNCCc1ccc2nc(C)oc2c1
InChIInChI=1S/C12H17N3O/c1-9-15-11-4-3-10(7-12(11)16-9)5-6-14-8-13-2/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyWXJWLZJEMAJJSU-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.45
Rot. Bonds5

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

N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine (PubChem CID 115227219) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine.

Molecular Properties

Compound NameN-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
PubChem CID115227219
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
SMILESCNCNCCc1ccc2nc(C)oc2c1
InChIInChI=1S/C12H17N3O/c1-9-15-11-4-3-10(7-12(11)16-9)5-6-14-8-13-2/h3-4,7,13-14H,5-6,8H2,1-2H3
InChIKeyWXJWLZJEMAJJSU-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
CID 115224265
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
CID 115203408
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955
N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
CID 96672948
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
3-methyl-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butanamide
CID 110791042
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110791040
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]pyridine-4-carboxamide
CID 110791080
2-(4-fluorophenyl)-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 110791067

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine?
The IUPAC name of N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine (CID 115227219) is N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine.
What is the SMILES notation for N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine?
The canonical SMILES for N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine is CNCNCCc1ccc2nc(C)oc2c1.
What is the InChIKey of N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine?
The InChIKey is WXJWLZJEMAJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-15-11-4-3-10(7-12(11)16-9)5-6-14-8-13-2/h3-4,7,13-14H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine?
N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine has a molecular weight of 219.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine is sourced from PubChem (CID 115227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).