3-(5-methylhexylamino)-4-nitrobenzamide

C14H21N3O3 — CID 82995129

IUPAC3-(5-methylhexylamino)-4-nitrobenzamide
SMILESCC(C)CCCCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10(2)5-3-4-8-16-12-9-11(14(15)18)6-7-13(12)17(19)20/h6-7,9-10,16H,3-5,8H2,1-2H3,(H2,15,18)
InChIKeyOLPBHLUEZGAVDL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.93
Rot. Bonds8

About 3-(5-methylhexylamino)-4-nitrobenzamide

3-(5-methylhexylamino)-4-nitrobenzamide (PubChem CID 82995129) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(5-methylhexylamino)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(5-methylhexylamino)-4-nitrobenzamide
PubChem CID82995129
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-(5-methylhexylamino)-4-nitrobenzamide
SMILESCC(C)CCCCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10(2)5-3-4-8-16-12-9-11(14(15)18)6-7-13(12)17(19)20/h6-7,9-10,16H,3-5,8H2,1-2H3,(H2,15,18)
InChIKeyOLPBHLUEZGAVDL-UHFFFAOYSA-N
XLogP2.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
CID 107153458
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexylamino)-4-nitrobenzamide?
The IUPAC name of 3-(5-methylhexylamino)-4-nitrobenzamide (CID 82995129) is 3-(5-methylhexylamino)-4-nitrobenzamide.
What is the SMILES notation for 3-(5-methylhexylamino)-4-nitrobenzamide?
The canonical SMILES for 3-(5-methylhexylamino)-4-nitrobenzamide is CC(C)CCCCNc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-methylhexylamino)-4-nitrobenzamide?
The InChIKey is OLPBHLUEZGAVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)5-3-4-8-16-12-9-11(14(15)18)6-7-13(12)17(19)20/h6-7,9-10,16H,3-5,8H2,1-2H3,(H2,15,18).
What are the key properties of 3-(5-methylhexylamino)-4-nitrobenzamide?
3-(5-methylhexylamino)-4-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexylamino)-4-nitrobenzamide is sourced from PubChem (CID 82995129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).