4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline

C14H22N2O5 — CID 83005885

IUPAC4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
SMILESCCCOCCCNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-4-7-21-8-5-6-15-11-9-13(19-2)14(20-3)10-12(11)16(17)18/h9-10,15H,4-8H2,1-3H3
InChIKeyWPEHEBUWOUVZCU-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.84
Rot. Bonds10

About 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline

4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline (PubChem CID 83005885) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
PubChem CID83005885
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
SMILESCCCOCCCNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-4-7-21-8-5-6-15-11-9-13(19-2)14(20-3)10-12(11)16(17)18/h9-10,15H,4-8H2,1-3H3
InChIKeyWPEHEBUWOUVZCU-UHFFFAOYSA-N
XLogP2.84
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
CID 106404833
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline (CID 83005885) is 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline is CCCOCCCNc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline?
The InChIKey is WPEHEBUWOUVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-4-7-21-8-5-6-15-11-9-13(19-2)14(20-3)10-12(11)16(17)18/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline?
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline has a molecular weight of 298.34 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline is sourced from PubChem (CID 83005885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).