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

C16H22N2O — CID 60814231

IUPACN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cc(C#CCN)ccc1C
InChIInChI=1S/C16H22N2O/c1-4-6-13(3)16(19)18-15-11-14(7-5-10-17)9-8-12(15)2/h8-9,11,13H,4,6,10,17H2,1-3H3,(H,18,19)
InChIKeyHMUYRYNKVSNLDB-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.68
Rot. Bonds4

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

N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide (PubChem CID 60814231) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
PubChem CID60814231
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cc(C#CCN)ccc1C
InChIInChI=1S/C16H22N2O/c1-4-6-13(3)16(19)18-15-11-14(7-5-10-17)9-8-12(15)2/h8-9,11,13H,4,6,10,17H2,1-3H3,(H,18,19)
InChIKeyHMUYRYNKVSNLDB-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylbutanamide
CID 81292346
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
CID 79162677
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 63832250
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropanamide
CID 81292122
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylpentanamide
CID 75981195
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 60815224
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 61454068

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide (CID 60814231) is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide is CCCC(C)C(=O)Nc1cc(C#CCN)ccc1C.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide?
The InChIKey is HMUYRYNKVSNLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-6-13(3)16(19)18-15-11-14(7-5-10-17)9-8-12(15)2/h8-9,11,13H,4,6,10,17H2,1-3H3,(H,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide?
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide has a molecular weight of 258.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide is sourced from PubChem (CID 60814231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).