3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide

C14H21N3O4 — CID 107848870

IUPAC3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCCCCCO)c1
InChIInChI=1S/C14H21N3O4/c1-15-14(19)11-6-7-13(17(20)21)12(10-11)16-8-4-2-3-5-9-18/h6-7,10,16,18H,2-5,8-9H2,1H3,(H,15,19)
InChIKeyITSXXGMAAMVWGO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.92
Rot. Bonds9

About 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide

3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide (PubChem CID 107848870) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
PubChem CID107848870
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCCCCCO)c1
InChIInChI=1S/C14H21N3O4/c1-15-14(19)11-6-7-13(17(20)21)12(10-11)16-8-4-2-3-5-9-18/h6-7,10,16,18H,2-5,8-9H2,1H3,(H,15,19)
InChIKeyITSXXGMAAMVWGO-UHFFFAOYSA-N
XLogP1.92
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide (CID 107848870) is 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCCCCCCO)c1.
What is the InChIKey of 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide?
The InChIKey is ITSXXGMAAMVWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-15-14(19)11-6-7-13(17(20)21)12(10-11)16-8-4-2-3-5-9-18/h6-7,10,16,18H,2-5,8-9H2,1H3,(H,15,19).
What are the key properties of 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide?
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 107848870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).