4-methoxy-N-(4-methoxybutyl)-2-nitroaniline

C12H18N2O4 — CID 60965413

IUPAC4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
SMILESCOCCCCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-17-8-4-3-7-13-11-6-5-10(18-2)9-12(11)14(15)16/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyIPNDYSMUMSLITR-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.44
Rot. Bonds8

About 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline

4-methoxy-N-(4-methoxybutyl)-2-nitroaniline (PubChem CID 60965413) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
PubChem CID60965413
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
SMILESCOCCCCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-17-8-4-3-7-13-11-6-5-10(18-2)9-12(11)14(15)16/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyIPNDYSMUMSLITR-UHFFFAOYSA-N
XLogP2.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.44
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
CID 104624092
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline?
The IUPAC name of 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline (CID 60965413) is 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline is COCCCCNc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline?
The InChIKey is IPNDYSMUMSLITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-17-8-4-3-7-13-11-6-5-10(18-2)9-12(11)14(15)16/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline?
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline has a molecular weight of 254.29 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methoxybutyl)-2-nitroaniline is sourced from PubChem (CID 60965413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).