4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide

C18H18N2O — CID 60821609

IUPAC4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#CCN)cc2)c(C)c1
InChIInChI=1S/C18H18N2O/c1-13-5-10-17(14(2)12-13)20-18(21)16-8-6-15(7-9-16)4-3-11-19/h5-10,12H,11,19H2,1-2H3,(H,20,21)
InChIKeyVVAJHBGILRJAOK-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.87
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide

4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide (PubChem CID 60821609) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
PubChem CID60821609
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C#CCN)cc2)c(C)c1
InChIInChI=1S/C18H18N2O/c1-13-5-10-17(14(2)12-13)20-18(21)16-8-6-15(7-9-16)4-3-11-19/h5-10,12H,11,19H2,1-2H3,(H,20,21)
InChIKeyVVAJHBGILRJAOK-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-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-hydroxybenzamide
CID 60813882
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 60814218
4-amino-N-(2,4-dimethylphenyl)benzamide
CID 835597
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
1-N-(4-cyanophenyl)-4-N-(2,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049608
N-(2,4-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816968
4-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 62813798
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]pyridine-2-carboxamide
CID 60813372
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804356
4-N-(2,4-dimethylphenyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 109042965

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide (CID 60821609) is 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(C#CCN)cc2)c(C)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide?
The InChIKey is VVAJHBGILRJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-5-10-17(14(2)12-13)20-18(21)16-8-6-15(7-9-16)4-3-11-19/h5-10,12H,11,19H2,1-2H3,(H,20,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide?
4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide 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 4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide is sourced from PubChem (CID 60821609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).