3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide

C12H17N3O5 — CID 82988962

IUPAC3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(NC(CO)CO)c1
InChIInChI=1S/C12H17N3O5/c1-14(2)12(18)8-3-4-11(15(19)20)10(5-8)13-9(6-16)7-17/h3-5,9,13,16-17H,6-7H2,1-2H3
InChIKeyJZYADDFHYJWEIP-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.06
Rot. Bonds6

About 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide

3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82988962) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
PubChem CID82988962
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(NC(CO)CO)c1
InChIInChI=1S/C12H17N3O5/c1-14(2)12(18)8-3-4-11(15(19)20)10(5-8)13-9(6-16)7-17/h3-5,9,13,16-17H,6-7H2,1-2H3
InChIKeyJZYADDFHYJWEIP-UHFFFAOYSA-N
XLogP0.06
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.06
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-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82990657
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82989102

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide (CID 82988962) is 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide is CN(C)C(=O)c1ccc([N+](=O)[O-])c(NC(CO)CO)c1.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is JZYADDFHYJWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-14(2)12(18)8-3-4-11(15(19)20)10(5-8)13-9(6-16)7-17/h3-5,9,13,16-17H,6-7H2,1-2H3.
What are the key properties of 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide?
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 283.28 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82988962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).