2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile

C14H19N3O4 — CID 63058860

IUPAC2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(CNCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-3-12(9-15)21-14-8-11(10-16-6-7-20-2)4-5-13(14)17(18)19/h4-5,8,12,16H,3,6-7,10H2,1-2H3
InChIKeyBDDGLWFKUPNHRQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.01
Rot. Bonds9

About 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile

2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile (PubChem CID 63058860) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile.

Molecular Properties

Compound Name2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
PubChem CID63058860
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(CNCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-3-12(9-15)21-14-8-11(10-16-6-7-20-2)4-5-13(14)17(18)19/h4-5,8,12,16H,3,6-7,10H2,1-2H3
InChIKeyBDDGLWFKUPNHRQ-UHFFFAOYSA-N
XLogP2.01
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 62116059
2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057712
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
2-[2-methoxy-5-[(2-methoxyethylamino)methyl]phenoxy]propanenitrile
CID 63057613
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 63060318
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile?
The IUPAC name of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile (CID 63058860) is 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile.
What is the SMILES notation for 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile?
The canonical SMILES for 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile is CCC(C#N)Oc1cc(CNCCOC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile?
The InChIKey is BDDGLWFKUPNHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-12(9-15)21-14-8-11(10-16-6-7-20-2)4-5-13(14)17(18)19/h4-5,8,12,16H,3,6-7,10H2,1-2H3.
What are the key properties of 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile?
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile has a molecular weight of 293.32 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile is sourced from PubChem (CID 63058860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).