3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide

C14H22N4O3 — CID 106050162

IUPAC3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
SMILESCC(C)N(C)CCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-10(2)17(3)9-5-8-16-14(19)11-6-4-7-12(15)13(11)18(20)21/h4,6-7,10H,5,8-9,15H2,1-3H3,(H,16,19)
InChIKeyKKISHHKZZJYPBH-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.64
Rot. Bonds7

About 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide

3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide (PubChem CID 106050162) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
PubChem CID106050162
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
SMILESCC(C)N(C)CCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-10(2)17(3)9-5-8-16-14(19)11-6-4-7-12(15)13(11)18(20)21/h4,6-7,10H,5,8-9,15H2,1-3H3,(H,16,19)
InChIKeyKKISHHKZZJYPBH-UHFFFAOYSA-N
XLogP1.64
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-amino-2-chloro-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033172
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
2-amino-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033190
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
3-fluoro-2-hydrazinyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106040313
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
2-hydrazinyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitrobenzamide
CID 115937146
2-(2-aminophenyl)-N-[3-[methyl(propan-2-yl)amino]propyl]acetamide
CID 106033035
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide (CID 106050162) is 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide is CC(C)N(C)CCCNC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide?
The InChIKey is KKISHHKZZJYPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)17(3)9-5-8-16-14(19)11-6-4-7-12(15)13(11)18(20)21/h4,6-7,10H,5,8-9,15H2,1-3H3,(H,16,19).
What are the key properties of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide?
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide has a molecular weight of 294.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide is sourced from PubChem (CID 106050162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).