4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide

C13H19N3O4 — CID 82992510

IUPAC4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
SMILESCOCCCNc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-15(2)13(17)10-5-6-11(12(9-10)16(18)19)14-7-4-8-20-3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyLCJDKKPPJBTEFC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.75
Rot. Bonds7

About 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide

4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide (PubChem CID 82992510) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
PubChem CID82992510
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
SMILESCOCCCNc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-15(2)13(17)10-5-6-11(12(9-10)16(18)19)14-7-4-8-20-3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyLCJDKKPPJBTEFC-UHFFFAOYSA-N
XLogP1.75
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990387
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
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
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide (CID 82992510) is 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide is COCCCNc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is LCJDKKPPJBTEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-15(2)13(17)10-5-6-11(12(9-10)16(18)19)14-7-4-8-20-3/h5-6,9,14H,4,7-8H2,1-3H3.
What are the key properties of 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide?
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 82992510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).