2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile

C13H17N3O3 — CID 55148560

IUPAC2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
SMILESCC(C)CNCc1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C13H17N3O3/c1-10(2)8-15-9-11-7-12(16(17)18)3-4-13(11)19-6-5-14/h3-4,7,10,15H,6,8-9H2,1-2H3
InChIKeyYEROILRUDYIBOW-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.24
Rot. Bonds7

About 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile

2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile (PubChem CID 55148560) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
PubChem CID55148560
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
SMILESCC(C)CNCc1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C13H17N3O3/c1-10(2)8-15-9-11-7-12(16(17)18)3-4-13(11)19-6-5-14/h3-4,7,10,15H,6,8-9H2,1-2H3
InChIKeyYEROILRUDYIBOW-UHFFFAOYSA-N
XLogP2.24
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.24
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

2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980
2-methyl-N-[[5-nitro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056756
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 79166849
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 52858703
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62548321

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile?
The IUPAC name of 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile (CID 55148560) is 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile is CC(C)CNCc1cc([N+](=O)[O-])ccc1OCC#N.
What is the InChIKey of 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile?
The InChIKey is YEROILRUDYIBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(2)8-15-9-11-7-12(16(17)18)3-4-13(11)19-6-5-14/h3-4,7,10,15H,6,8-9H2,1-2H3.
What are the key properties of 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile?
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile is sourced from PubChem (CID 55148560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).