N-[(4-methylphenyl)methyl]but-3-ynamide

C12H13NO — CID 164657026

IUPACN-[(4-methylphenyl)methyl]but-3-ynamide
SMILESC#CCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C12H13NO/c1-3-4-12(14)13-9-11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3,(H,13,14)
InChIKeyWHQHDBXECRAIFV-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.63
Rot. Bonds3

About N-[(4-methylphenyl)methyl]but-3-ynamide

N-[(4-methylphenyl)methyl]but-3-ynamide (PubChem CID 164657026) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]but-3-ynamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]but-3-ynamide
PubChem CID164657026
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC NameN-[(4-methylphenyl)methyl]but-3-ynamide
SMILESC#CCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C12H13NO/c1-3-4-12(14)13-9-11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3,(H,13,14)
InChIKeyWHQHDBXECRAIFV-UHFFFAOYSA-N
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]butanamide
CID 835678
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N',N'-diethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945744
2-isocyano-N-[(4-methylphenyl)methyl]acetamide
CID 59099004
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
4-amino-N-[(4-methylphenyl)methyl]pentanamide;hydrochloride
CID 120558836
2-azido-N-[(4-methylphenyl)methyl]acetamide
CID 52940391
3-amino-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 64686332
N-(1H-pyrrol-3-ylmethyl)but-3-ynamide
CID 106385791

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]but-3-ynamide?
The IUPAC name of N-[(4-methylphenyl)methyl]but-3-ynamide (CID 164657026) is N-[(4-methylphenyl)methyl]but-3-ynamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]but-3-ynamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]but-3-ynamide is C#CCC(=O)NCc1ccc(C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]but-3-ynamide?
The InChIKey is WHQHDBXECRAIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-4-12(14)13-9-11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3,(H,13,14).
What are the key properties of N-[(4-methylphenyl)methyl]but-3-ynamide?
N-[(4-methylphenyl)methyl]but-3-ynamide has a molecular weight of 187.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]but-3-ynamide is sourced from PubChem (CID 164657026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).