N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine

C11H15ClN2O3 — CID 61427202

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O3/c1-13(5-6-17-2)8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyXXVRDPDXHMCPNJ-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.33
Rot. Bonds6

About N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine

N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine (PubChem CID 61427202) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
PubChem CID61427202
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O3/c1-13(5-6-17-2)8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyXXVRDPDXHMCPNJ-UHFFFAOYSA-N
XLogP2.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207497
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
2-methoxy-N-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-N-methylethanamine
CID 171480765
3-(4-chloro-3-nitrophenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324672
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine (CID 61427202) is N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine is COCCN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine?
The InChIKey is XXVRDPDXHMCPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-13(5-6-17-2)8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine has a molecular weight of 258.70 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 61427202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).