3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide

C13H19N3O4 — CID 106128772

IUPAC3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCCC(C)O)c1
InChIInChI=1S/C13H19N3O4/c1-9(17)4-3-7-15-11-8-10(13(18)14-2)5-6-12(11)16(19)20/h5-6,8-9,15,17H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyPOGYJUUPQSAJGZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds7

About 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide

3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide (PubChem CID 106128772) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
PubChem CID106128772
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCCC(C)O)c1
InChIInChI=1S/C13H19N3O4/c1-9(17)4-3-7-15-11-8-10(13(18)14-2)5-6-12(11)16(19)20/h5-6,8-9,15,17H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyPOGYJUUPQSAJGZ-UHFFFAOYSA-N
XLogP1.53
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.53
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

3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
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
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide (CID 106128772) is 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCCCC(C)O)c1.
What is the InChIKey of 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide?
The InChIKey is POGYJUUPQSAJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(17)4-3-7-15-11-8-10(13(18)14-2)5-6-12(11)16(19)20/h5-6,8-9,15,17H,3-4,7H2,1-2H3,(H,14,18).
What are the key properties of 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide?
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 106128772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).