3-chloro-N-(4-methoxybutyl)-2-nitroaniline

C11H15ClN2O3 — CID 104835854

IUPAC3-chloro-N-(4-methoxybutyl)-2-nitroaniline
SMILESCOCCCCNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3/c1-17-8-3-2-7-13-10-6-4-5-9(12)11(10)14(15)16/h4-6,13H,2-3,7-8H2,1H3
InChIKeyRTUYZWVJSAJSBF-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.09
Rot. Bonds7

About 3-chloro-N-(4-methoxybutyl)-2-nitroaniline

3-chloro-N-(4-methoxybutyl)-2-nitroaniline (PubChem CID 104835854) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-chloro-N-(4-methoxybutyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(4-methoxybutyl)-2-nitroaniline
PubChem CID104835854
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-chloro-N-(4-methoxybutyl)-2-nitroaniline
SMILESCOCCCCNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3/c1-17-8-3-2-7-13-10-6-4-5-9(12)11(10)14(15)16/h4-6,13H,2-3,7-8H2,1H3
InChIKeyRTUYZWVJSAJSBF-UHFFFAOYSA-N
XLogP3.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-bromo-N-(2-methoxyethyl)-2-nitroaniline
CID 139271980
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
CID 113464426
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methoxybutyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(4-methoxybutyl)-2-nitroaniline (CID 104835854) is 3-chloro-N-(4-methoxybutyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(4-methoxybutyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(4-methoxybutyl)-2-nitroaniline is COCCCCNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(4-methoxybutyl)-2-nitroaniline?
The InChIKey is RTUYZWVJSAJSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-17-8-3-2-7-13-10-6-4-5-9(12)11(10)14(15)16/h4-6,13H,2-3,7-8H2,1H3.
What are the key properties of 3-chloro-N-(4-methoxybutyl)-2-nitroaniline?
3-chloro-N-(4-methoxybutyl)-2-nitroaniline has a molecular weight of 258.70 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methoxybutyl)-2-nitroaniline is sourced from PubChem (CID 104835854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).