4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide

C14H21N3O3 — CID 60715123

IUPAC4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-9(2)4-5-10(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyLDOPUKHEYQAWHB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.73
Rot. Bonds6

About 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide

4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide (PubChem CID 60715123) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
PubChem CID60715123
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-9(2)4-5-10(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyLDOPUKHEYQAWHB-UHFFFAOYSA-N
XLogP2.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
N-[1-(dimethylamino)propan-2-yl]-4-hydrazinyl-3-nitrobenzamide
CID 82949433
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 61355560
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide (CID 60715123) is 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide is CC(C)CCC(C)NC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The InChIKey is LDOPUKHEYQAWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)4-5-10(3)16-14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,4-5,15H2,1-3H3,(H,16,18).
What are the key properties of 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 60715123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).