N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide

C13H17N3O — CID 113297619

IUPACN-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cccc(N(C)C)c1
InChIInChI=1S/C13H17N3O/c1-4-8-14-10-13(17)15-11-6-5-7-12(9-11)16(2)3/h1,5-7,9,14H,8,10H2,2-3H3,(H,15,17)
InChIKeyACMRALMJVNNOHQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.91
Rot. Bonds5

About N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide

N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 113297619) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
PubChem CID113297619
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cccc(N(C)C)c1
InChIInChI=1S/C13H17N3O/c1-4-8-14-10-13(17)15-11-6-5-7-12(9-11)16(2)3/h1,5-7,9,14H,8,10H2,2-3H3,(H,15,17)
InChIKeyACMRALMJVNNOHQ-UHFFFAOYSA-N
XLogP0.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287328
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760
N,N-diethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78913226
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
N-ethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78912963
methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 108797566
2-(butan-2-ylamino)-N-[3-(dimethylamino)phenyl]acetamide
CID 115376908
ethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 78910863
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79271448
N,N-dimethyl-2-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetamide
CID 79286921
N-methyl-N-(3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79272166

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide (CID 113297619) is N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1cccc(N(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is ACMRALMJVNNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-8-14-10-13(17)15-11-6-5-7-12(9-11)16(2)3/h1,5-7,9,14H,8,10H2,2-3H3,(H,15,17).
What are the key properties of N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide?
N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 231.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 113297619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).