4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide

C14H21N3O4 — CID 26448987

IUPAC4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
SMILESCC(C)COCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-10(2)9-21-7-3-6-16-12-5-4-11(14(15)18)8-13(12)17(19)20/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,15,18)
InChIKeyZQDOEEPGZQMOLC-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.17
Rot. Bonds9

About 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide

4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide (PubChem CID 26448987) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
PubChem CID26448987
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
SMILESCC(C)COCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-10(2)9-21-7-3-6-16-12-5-4-11(14(15)18)8-13(12)17(19)20/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,15,18)
InChIKeyZQDOEEPGZQMOLC-UHFFFAOYSA-N
XLogP2.17
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
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-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
CID 47061475
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide?
The IUPAC name of 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide (CID 26448987) is 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide is CC(C)COCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide?
The InChIKey is ZQDOEEPGZQMOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(2)9-21-7-3-6-16-12-5-4-11(14(15)18)8-13(12)17(19)20/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,15,18).
What are the key properties of 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide?
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide is sourced from PubChem (CID 26448987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).