5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide

C15H20N2O — CID 114158330

IUPAC5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide
SMILESC#CCCCCNC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H20N2O/c1-4-5-6-7-8-17-15(18)13-10-14(16)12(3)9-11(13)2/h1,9-10H,5-8,16H2,2-3H3,(H,17,18)
InChIKeyVNBGMSFIUFZODY-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.42
Rot. Bonds5

About 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide

5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide (PubChem CID 114158330) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide.

Molecular Properties

Compound Name5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide
PubChem CID114158330
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide
SMILESC#CCCCCNC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H20N2O/c1-4-5-6-7-8-17-15(18)13-10-14(16)12(3)9-11(13)2/h1,9-10H,5-8,16H2,2-3H3,(H,17,18)
InChIKeyVNBGMSFIUFZODY-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-but-3-ynyl-2,4-dimethylbenzamide
CID 102705618
5-amino-N-hexyl-2,4-dimethylbenzamide
CID 102705178
5-amino-N-(3-hydroxypropyl)-2,4-dimethylbenzamide
CID 102704987
5-amino-2,4-dimethyl-N-(3-methylsulfinylpropyl)benzamide
CID 102705947
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
3-amino-4-bromo-N-hex-5-ynylbenzamide
CID 106208187
3-amino-N-hex-5-ynyl-2-hydroxybenzamide
CID 114158327
5-fluoro-2-methyl-N-pent-4-ynylbenzamide
CID 103708979
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
4-amino-2-chloro-N-hex-5-ynylbenzamide
CID 106208110
4-amino-N-hex-5-ynyl-2-methoxybenzamide
CID 106208174
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide?
The IUPAC name of 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide (CID 114158330) is 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide.
What is the SMILES notation for 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide?
The canonical SMILES for 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide is C#CCCCCNC(=O)c1cc(N)c(C)cc1C.
What is the InChIKey of 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide?
The InChIKey is VNBGMSFIUFZODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-4-5-6-7-8-17-15(18)13-10-14(16)12(3)9-11(13)2/h1,9-10H,5-8,16H2,2-3H3,(H,17,18).
What are the key properties of 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide?
5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide has a molecular weight of 244.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide is sourced from PubChem (CID 114158330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).