N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide

C16H24N2O4 — CID 109380854

IUPACN-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-10(2)14(19)16(4,5)9-17-15(20)13-8-12(18(21)22)7-6-11(13)3/h6-8,10,14,19H,9H2,1-5H3,(H,17,20)
InChIKeyBEKDZLHDJSXCOJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.68
Rot. Bonds6

About N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide

N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide (PubChem CID 109380854) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
PubChem CID109380854
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-10(2)14(19)16(4,5)9-17-15(20)13-8-12(18(21)22)7-6-11(13)3/h6-8,10,14,19H,9H2,1-5H3,(H,17,20)
InChIKeyBEKDZLHDJSXCOJ-UHFFFAOYSA-N
XLogP2.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
CID 106355623
N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
CID 111458736
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-nitrobenzamide
CID 86852927
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide (CID 109380854) is N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(C)C(O)C(C)C.
What is the InChIKey of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide?
The InChIKey is BEKDZLHDJSXCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-10(2)14(19)16(4,5)9-17-15(20)13-8-12(18(21)22)7-6-11(13)3/h6-8,10,14,19H,9H2,1-5H3,(H,17,20).
What are the key properties of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide?
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide has a molecular weight of 308.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 109380854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).