3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide

C11H15N3O4 — CID 82995957

IUPAC3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
SMILESCC(CO)CNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-7(6-15)5-13-9-4-8(11(12)16)2-3-10(9)14(17)18/h2-4,7,13,15H,5-6H2,1H3,(H2,12,16)
InChIKeyVXOGBBCKZXEQNE-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.73
Rot. Bonds6

About 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide

3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide (PubChem CID 82995957) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
PubChem CID82995957
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
SMILESCC(CO)CNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-7(6-15)5-13-9-4-8(11(12)16)2-3-10(9)14(17)18/h2-4,7,13,15H,5-6H2,1H3,(H2,12,16)
InChIKeyVXOGBBCKZXEQNE-UHFFFAOYSA-N
XLogP0.73
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
CID 107153458
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide (CID 82995957) is 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide is CC(CO)CNc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide?
The InChIKey is VXOGBBCKZXEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(6-15)5-13-9-4-8(11(12)16)2-3-10(9)14(17)18/h2-4,7,13,15H,5-6H2,1H3,(H2,12,16).
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide?
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide has a molecular weight of 253.26 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide is sourced from PubChem (CID 82995957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).