N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide

C17H24N2O — CID 114753360

IUPACN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1cc(C)ccc1C#CCN
InChIInChI=1S/C17H24N2O/c1-3-4-5-6-9-17(20)19-16-13-14(2)10-11-15(16)8-7-12-18/h10-11,13H,3-6,9,12,18H2,1-2H3,(H,19,20)
InChIKeyGIXVDCDMYAWIAB-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide (PubChem CID 114753360) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide
PubChem CID114753360
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1cc(C)ccc1C#CCN
InChIInChI=1S/C17H24N2O/c1-3-4-5-6-9-17(20)19-16-13-14(2)10-11-15(16)8-7-12-18/h10-11,13H,3-6,9,12,18H2,1-2H3,(H,19,20)
InChIKeyGIXVDCDMYAWIAB-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]octanamide
CID 82750402
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]octanamide
CID 82746747
N-(2-amino-5-methylphenyl)heptanamide
CID 114752035
N-(2-bromo-5-methylphenyl)decanamide
CID 82757665
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025
N-[2-(3-aminopropanoylamino)-4-methylphenyl]pentanamide
CID 82034599
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]octanamide
CID 102821254
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1-ethylcyclopentane-1-carboxamide
CID 82750507
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylpentanamide
CID 82766423
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide (CID 114753360) is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide is CCCCCCC(=O)Nc1cc(C)ccc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide?
The InChIKey is GIXVDCDMYAWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-4-5-6-9-17(20)19-16-13-14(2)10-11-15(16)8-7-12-18/h10-11,13H,3-6,9,12,18H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide?
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide has a molecular weight of 272.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide is sourced from PubChem (CID 114753360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).