2,4-diamino-N-hexylbenzamide

C13H21N3O — CID 61111728

IUPAC2,4-diamino-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H21N3O/c1-2-3-4-5-8-16-13(17)11-7-6-10(14)9-12(11)15/h6-7,9H,2-5,8,14-15H2,1H3,(H,16,17)
InChIKeyUAQLALUIOYFSIN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.16
Rot. Bonds6

About 2,4-diamino-N-hexylbenzamide

2,4-diamino-N-hexylbenzamide (PubChem CID 61111728) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2,4-diamino-N-hexylbenzamide.

Molecular Properties

Compound Name2,4-diamino-N-hexylbenzamide
PubChem CID61111728
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2,4-diamino-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H21N3O/c1-2-3-4-5-8-16-13(17)11-7-6-10(14)9-12(11)15/h6-7,9H,2-5,8,14-15H2,1H3,(H,16,17)
InChIKeyUAQLALUIOYFSIN-UHFFFAOYSA-N
XLogP2.16
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-fluoro-N-hexylbenzamide
CID 61113619
2-amino-N-dodecylbenzamide
CID 54099396
2,4-diamino-N-[3-(diethylamino)propyl]benzamide
CID 21398349
5-amino-2-(dimethylamino)-N-hexylbenzamide
CID 61112107
3,4-diamino-N-dodecylbenzamide
CID 22411166
2,4-diamino-N-(3-methylbutyl)benzamide
CID 61092536
2,3-diamino-N-hexadecylbenzamide
CID 68850287
5-amino-N-hexyl-2,4-dimethylbenzamide
CID 102705178
5-amino-N-butyl-2-fluorobenzamide
CID 43510823
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
5-amino-2,4-difluoro-N-hexylbenzamide
CID 61113245

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-hexylbenzamide?
The IUPAC name of 2,4-diamino-N-hexylbenzamide (CID 61111728) is 2,4-diamino-N-hexylbenzamide.
What is the SMILES notation for 2,4-diamino-N-hexylbenzamide?
The canonical SMILES for 2,4-diamino-N-hexylbenzamide is CCCCCCNC(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-hexylbenzamide?
The InChIKey is UAQLALUIOYFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-3-4-5-8-16-13(17)11-7-6-10(14)9-12(11)15/h6-7,9H,2-5,8,14-15H2,1H3,(H,16,17).
What are the key properties of 2,4-diamino-N-hexylbenzamide?
2,4-diamino-N-hexylbenzamide has a molecular weight of 235.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-hexylbenzamide is sourced from PubChem (CID 61111728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).