2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine

C17H19ClN2O4 — CID 2250821

IUPAC2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CNCCc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19ClN2O4/c1-23-16-9-13(15(20(21)22)10-17(16)24-2)11-19-7-6-12-4-3-5-14(18)8-12/h3-5,8-10,19H,6-7,11H2,1-2H3
InChIKeyGUDUWOPYOORIGV-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.60
Rot. Bonds8

About 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine

2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine (PubChem CID 2250821) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
PubChem CID2250821
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CNCCc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19ClN2O4/c1-23-16-9-13(15(20(21)22)10-17(16)24-2)11-19-7-6-12-4-3-5-14(18)8-12/h3-5,8-10,19H,6-7,11H2,1-2H3
InChIKeyGUDUWOPYOORIGV-UHFFFAOYSA-N
XLogP3.60
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.60
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

2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2054432
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine
CID 2200147
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23941200
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43410931
2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-phenylphenyl)methyl]ethanamine
CID 175819744
2-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 39380174
2-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 2163779

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine (CID 2250821) is 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine is COc1cc(CNCCc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
The InChIKey is GUDUWOPYOORIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-23-16-9-13(15(20(21)22)10-17(16)24-2)11-19-7-6-12-4-3-5-14(18)8-12/h3-5,8-10,19H,6-7,11H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine has a molecular weight of 350.80 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 2250821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).