N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide

C18H18N2O — CID 60803778

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(C#CCN)c2)c1C
InChIInChI=1S/C18H18N2O/c1-13-6-3-10-17(14(13)2)18(21)20-16-9-4-7-15(12-16)8-5-11-19/h3-4,6-7,9-10,12H,11,19H2,1-2H3,(H,20,21)
InChIKeyISRRNIJGCSGOBP-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.87
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide (PubChem CID 60803778) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
PubChem CID60803778
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(C#CCN)c2)c1C
InChIInChI=1S/C18H18N2O/c1-13-6-3-10-17(14(13)2)18(21)20-16-9-4-7-15(12-16)8-5-11-19/h3-4,6-7,9-10,12H,11,19H2,1-2H3,(H,20,21)
InChIKeyISRRNIJGCSGOBP-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.87
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

N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802580
5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
CID 65310829
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
N-(3-aminophenyl)-2,3-dimethylbenzamide
CID 16789314
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477904
N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802743
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-fluoro-6-hydroxybenzamide
CID 107016186
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-propan-2-yloxyacetamide
CID 112603659
3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 60821177
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide (CID 60803778) is N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2cccc(C#CCN)c2)c1C.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide?
The InChIKey is ISRRNIJGCSGOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-6-3-10-17(14(13)2)18(21)20-16-9-4-7-15(12-16)8-5-11-19/h3-4,6-7,9-10,12H,11,19H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide has a molecular weight of 278.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 60803778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).