N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide

C13H16N2O — CID 79287743

IUPACN-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NCc1cccc(C)c1
InChIInChI=1S/C13H16N2O/c1-3-7-14-10-13(16)15-9-12-6-4-5-11(2)8-12/h1,4-6,8,14H,7,9-10H2,2H3,(H,15,16)
InChIKeyBJDWQGOQOYEZRJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.83
Rot. Bonds5

About N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide

N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 79287743) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide
PubChem CID79287743
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NCc1cccc(C)c1
InChIInChI=1S/C13H16N2O/c1-3-7-14-10-13(16)15-9-12-6-4-5-11(2)8-12/h1,4-6,8,14H,7,9-10H2,2H3,(H,15,16)
InChIKeyBJDWQGOQOYEZRJ-UHFFFAOYSA-N
XLogP0.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.83
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-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287243
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
2-(cyclopropylmethylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60915187
N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylamino]acetamide
CID 108996725
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]acetamide
CID 108996749
2-[2-(3-chlorophenyl)ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996919
ethyl N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]carbamate
CID 112992182
N-[(3-methylphenyl)methyl]-2-(2,4,6-trimethylanilino)acetamide
CID 108996939

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide (CID 79287743) is N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)NCc1cccc(C)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is BJDWQGOQOYEZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-7-14-10-13(16)15-9-12-6-4-5-11(2)8-12/h1,4-6,8,14H,7,9-10H2,2H3,(H,15,16).
What are the key properties of N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide?
N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 216.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 79287743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).