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

C13H20N4O4 — CID 82990915

IUPAC3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
SMILESCC(O)C(N)CNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8(18)10(14)7-15-11-6-9(13(19)16(2)3)4-5-12(11)17(20)21/h4-6,8,10,15,18H,7,14H2,1-3H3
InChIKeyUKKDYROBLLOUAG-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.42
Rot. Bonds6

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

3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82990915) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
PubChem CID82990915
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
SMILESCC(O)C(N)CNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8(18)10(14)7-15-11-6-9(13(19)16(2)3)4-5-12(11)17(20)21/h4-6,8,10,15,18H,7,14H2,1-3H3
InChIKeyUKKDYROBLLOUAG-UHFFFAOYSA-N
XLogP0.42
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
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-methyl-4-nitrobenzamide
CID 82989015
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82990657
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
N,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
CID 107153458

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide (CID 82990915) is 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide is CC(O)C(N)CNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is UKKDYROBLLOUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8(18)10(14)7-15-11-6-9(13(19)16(2)3)4-5-12(11)17(20)21/h4-6,8,10,15,18H,7,14H2,1-3H3.
What are the key properties of 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide?
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 296.33 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82990915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).