4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline

C11H15ClN2O4 — CID 142317770

IUPAC4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
SMILESCNc1cc(OC)c(OCCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4/c1-13-8-6-10(17-2)11(18-5-3-4-12)7-9(8)14(15)16/h6-7,13H,3-5H2,1-2H3
InChIKeyWAUKCIVKDPHKCA-UHFFFAOYSA-N
MW274.70 g/mol
LogP2.65
Rot. Bonds7

About 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline

4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline (PubChem CID 142317770) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
PubChem CID142317770
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
SMILESCNc1cc(OC)c(OCCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4/c1-13-8-6-10(17-2)11(18-5-3-4-12)7-9(8)14(15)16/h6-7,13H,3-5H2,1-2H3
InChIKeyWAUKCIVKDPHKCA-UHFFFAOYSA-N
XLogP2.65
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
CID 61057806
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline?
The IUPAC name of 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline (CID 142317770) is 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline?
The canonical SMILES for 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline is CNc1cc(OC)c(OCCCCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline?
The InChIKey is WAUKCIVKDPHKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-13-8-6-10(17-2)11(18-5-3-4-12)7-9(8)14(15)16/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline?
4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline has a molecular weight of 274.70 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline is sourced from PubChem (CID 142317770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).