4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile

C16H15N3O3 — CID 34002817

IUPAC4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
SMILESCOCc1ccccc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-22-11-14-5-3-2-4-13(14)10-18-15-7-6-12(9-17)8-16(15)19(20)21/h2-8,18H,10-11H2,1H3
InChIKeyYITDLEGSLXXEPR-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.22
Rot. Bonds6

About 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile

4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile (PubChem CID 34002817) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
PubChem CID34002817
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
SMILESCOCc1ccccc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3/c1-22-11-14-5-3-2-4-13(14)10-18-15-7-6-12(9-17)8-16(15)19(20)21/h2-8,18H,10-11H2,1H3
InChIKeyYITDLEGSLXXEPR-UHFFFAOYSA-N
XLogP3.22
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.22
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

4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 133289758
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile (CID 34002817) is 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile is COCc1ccccc1CNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile?
The InChIKey is YITDLEGSLXXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-22-11-14-5-3-2-4-13(14)10-18-15-7-6-12(9-17)8-16(15)19(20)21/h2-8,18H,10-11H2,1H3.
What are the key properties of 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile?
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile has a molecular weight of 297.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 34002817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).