N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine

C13H16Cl2N2O4 — CID 79166850

IUPACN-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc([N+](=O)[O-])ccc1OCC(Cl)=CCl
InChIInChI=1S/C13H16Cl2N2O4/c1-20-5-4-16-8-10-6-12(17(18)19)2-3-13(10)21-9-11(15)7-14/h2-3,6-7,16H,4-5,8-9H2,1H3
InChIKeyNTRCUHSBTVJGIH-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.03
Rot. Bonds9

About N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine

N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine (PubChem CID 79166850) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine
PubChem CID79166850
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC NameN-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc([N+](=O)[O-])ccc1OCC(Cl)=CCl
InChIInChI=1S/C13H16Cl2N2O4/c1-20-5-4-16-8-10-6-12(17(18)19)2-3-13(10)21-9-11(15)7-14/h2-3,6-7,16H,4-5,8-9H2,1H3
InChIKeyNTRCUHSBTVJGIH-UHFFFAOYSA-N
XLogP3.03
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 79166849
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 106436954
2-[(2-methoxyethylamino)methyl]-5-nitroaniline
CID 68706277
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
N-(2-methoxyethyl)-2-(2-methoxy-5-nitrophenyl)ethanamine
CID 62550623
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106401992
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63058240

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine (CID 79166850) is N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine is COCCNCc1cc([N+](=O)[O-])ccc1OCC(Cl)=CCl.
What is the InChIKey of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine?
The InChIKey is NTRCUHSBTVJGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-20-5-4-16-8-10-6-12(17(18)19)2-3-13(10)21-9-11(15)7-14/h2-3,6-7,16H,4-5,8-9H2,1H3.
What are the key properties of N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine?
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine has a molecular weight of 335.19 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79166850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).