2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile

C11H13N3O3 — CID 60889390

IUPAC2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C11H13N3O3/c1-2-13-8-9-7-10(14(15)16)3-4-11(9)17-6-5-12/h3-4,7,13H,2,6,8H2,1H3
InChIKeyCEKSCBPUAKZEQT-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.61
Rot. Bonds6

About 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile

2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile (PubChem CID 60889390) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
PubChem CID60889390
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C11H13N3O3/c1-2-13-8-9-7-10(14(15)16)3-4-11(9)17-6-5-12/h3-4,7,13H,2,6,8H2,1H3
InChIKeyCEKSCBPUAKZEQT-UHFFFAOYSA-N
XLogP1.61
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
2-[2-(ethylaminomethyl)-4-methoxyphenoxy]acetonitrile
CID 60878332

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile?
The IUPAC name of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile (CID 60889390) is 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile?
The canonical SMILES for 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile is CCNCc1cc([N+](=O)[O-])ccc1OCC#N.
What is the InChIKey of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile?
The InChIKey is CEKSCBPUAKZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-13-8-9-7-10(14(15)16)3-4-11(9)17-6-5-12/h3-4,7,13H,2,6,8H2,1H3.
What are the key properties of 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile?
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile has a molecular weight of 235.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile is sourced from PubChem (CID 60889390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).