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

C14H21N3O — CID 115205939

IUPACN-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
SMILESCCNCCN(C)Cc1ccc2nc(C)oc2c1
InChIInChI=1S/C14H21N3O/c1-4-15-7-8-17(3)10-12-5-6-13-14(9-12)18-11(2)16-13/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyQPCDSVYGLFUMEM-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.18
Rot. Bonds6

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

N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine (PubChem CID 115205939) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
PubChem CID115205939
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
SMILESCCNCCN(C)Cc1ccc2nc(C)oc2c1
InChIInChI=1S/C14H21N3O/c1-4-15-7-8-17(3)10-12-5-6-13-14(9-12)18-11(2)16-13/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyQPCDSVYGLFUMEM-UHFFFAOYSA-N
XLogP2.18
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methanol
CID 115229195
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
CID 115231847
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115205626
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
CID 115253947
N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
CID 115227219
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
CID 117040391
2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
CID 115224265
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
1-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propan-2-one
CID 115235191

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine (CID 115205939) is N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine is CCNCCN(C)Cc1ccc2nc(C)oc2c1.
What is the InChIKey of N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine?
The InChIKey is QPCDSVYGLFUMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-15-7-8-17(3)10-12-5-6-13-14(9-12)18-11(2)16-13/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine?
N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine has a molecular weight of 247.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 115205939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).