N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide

C18H18N2O — CID 63334244

IUPACN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C)c(C#CCN)c2)cc1
InChIInChI=1S/C18H18N2O/c1-13-5-8-15(9-6-13)18(21)20-17-10-7-14(2)16(12-17)4-3-11-19/h5-10,12H,11,19H2,1-2H3,(H,20,21)
InChIKeyBYMATEUTEPFBAH-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.87
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide (PubChem CID 63334244) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
PubChem CID63334244
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C)c(C#CCN)c2)cc1
InChIInChI=1S/C18H18N2O/c1-13-5-8-15(9-6-13)18(21)20-17-10-7-14(2)16(12-17)4-3-11-19/h5-10,12H,11,19H2,1-2H3,(H,20,21)
InChIKeyBYMATEUTEPFBAH-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)-4-methylphenyl]benzamide
CID 63334197
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922475
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 55202900
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridine-2-carboxamide
CID 63334015
1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
CID 55203285
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
4-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 62813798
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-4-hydroxybenzamide
CID 65436068
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
N-(3-hydroxy-4-methylphenyl)-4-methylbenzamide
CID 837218
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-cyclohexylacetamide
CID 63333889

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide (CID 63334244) is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C)c(C#CCN)c2)cc1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide?
The InChIKey is BYMATEUTEPFBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-5-8-15(9-6-13)18(21)20-17-10-7-14(2)16(12-17)4-3-11-19/h5-10,12H,11,19H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide?
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide 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)-4-methylphenyl]-4-methylbenzamide is sourced from PubChem (CID 63334244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).