3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide

C12H18N4O4 — CID 82989015

IUPAC3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(N)C(C)O)c1
InChIInChI=1S/C12H18N4O4/c1-7(17)9(13)6-15-10-5-8(12(18)14-2)3-4-11(10)16(19)20/h3-5,7,9,15,17H,6,13H2,1-2H3,(H,14,18)
InChIKeyXASSDAIIXCMXFP-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.07
Rot. Bonds6

About 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide

3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide (PubChem CID 82989015) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
PubChem CID82989015
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC(N)C(C)O)c1
InChIInChI=1S/C12H18N4O4/c1-7(17)9(13)6-15-10-5-8(12(18)14-2)3-4-11(10)16(19)20/h3-5,7,9,15,17H,6,13H2,1-2H3,(H,14,18)
InChIKeyXASSDAIIXCMXFP-UHFFFAOYSA-N
XLogP0.07
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide (CID 82989015) is 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCC(N)C(C)O)c1.
What is the InChIKey of 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide?
The InChIKey is XASSDAIIXCMXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-7(17)9(13)6-15-10-5-8(12(18)14-2)3-4-11(10)16(19)20/h3-5,7,9,15,17H,6,13H2,1-2H3,(H,14,18).
What are the key properties of 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide?
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82989015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).