N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

C13H20ClN3O3 — CID 103080782

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H20ClN3O3/c1-16(2)6-8-20-7-5-15-10-11-3-4-12(17(18)19)9-13(11)14/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyQMQCPBQHCMJLLC-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.92
Rot. Bonds9

About N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (PubChem CID 103080782) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
PubChem CID103080782
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H20ClN3O3/c1-16(2)6-8-20-7-5-15-10-11-3-4-12(17(18)19)9-13(11)14/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyQMQCPBQHCMJLLC-UHFFFAOYSA-N
XLogP1.92
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.92
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-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine
CID 62337246
N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952761
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
N-[(2-methyl-4-nitrophenyl)methyl]-2-(trimethylsilylmethoxy)ethanamine
CID 177253709
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
2-[(2-methoxyethylamino)methyl]-5-nitroaniline
CID 68706277
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (CID 103080782) is N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is CN(C)CCOCCNCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The InChIKey is QMQCPBQHCMJLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-16(2)6-8-20-7-5-15-10-11-3-4-12(17(18)19)9-13(11)14/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine has a molecular weight of 301.77 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is sourced from PubChem (CID 103080782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).